1-(4-cyclopropylphenyl)-3-quinolin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-imidazo[1,2-a]pyridin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-quinolin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-(2-methyl-4-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one

C93H73F16N25O7 — CID 165047150

IUPAC1-(4-cyclopropylphenyl)-3-quinolin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-imidazo[1,2-a]pyridin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-quinolin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-(2-methyl-4-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(N2C(=O)N(c3ccnc(C)c3)Cc3cnc(NCC(F)(F)F)nc32)cc1.O=C1N(c2ccc3ncccc3c2)Cc2cnc(NCC(F)(F)F)nc2N1c1ccc(C2CC2)cc1.O=C1N(c2ccc3ncccc3c2)Cc2cnc(NCC(F)(F)F)nc2N1c1ccc(OC(F)F)cc1.O=C1N(c2ccc3nccn3c2)Cc2cnc(NCC(F)(F)F)nc2N1c1ccc(OC(F)F)cc1
InChIInChI=1S/C26H21F3N6O.C24H17F5N6O2.C22H16F5N7O2.C21H19F3N6O2/c27-26(28,29)15-32-24-31-13-19-14-34(21-9-10-22-18(12-21)2-1-11-30-22)25(36)35(23(19)33-24)20-7-5-17(6-8-20)16-3-4-16;25-21(26)37-18-6-3-16(4-7-18)35-20-15(11-31-22(33-20)32-13-24(27,28)29)12-34(23(35)36)17-5-8-19-14(10-17)2-1-9-30-19;23-19(24)36-16-4-1-14(2-5-16)34-18-13(9-29-20(31-18)30-12-22(25,26)27)10-33(21(34)35)15-3-6-17-28-7-8-32(17)11-15;1-13-9-16(7-8-25-13)29-11-14-10-26-19(27-12-21(22,23)24)28-18(14)30(20(29)31)15-3-5-17(32-2)6-4-15/h1-2,5-13,16H,3-4,14-15H2,(H,31,32,33);1-11,21H,12-13H2,(H,31,32,33);1-9,11,19H,10,12H2,(H,29,30,31);3-10H,11-12H2,1-2H3,(H,26,27,28)
InChIKeyPBYOZUARQMEWRK-UHFFFAOYSA-N
MW1956.74 g/mol
LogP21.45
Rot. Bonds22

About 1-(4-cyclopropylphenyl)-3-quinolin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-imidazo[1,2-a]pyridin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-quinolin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-(2-methyl-4-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one

1-(4-cyclopropylphenyl)-3-quinolin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-imidazo[1,2-a]pyridin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-quinolin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-(2-methyl-4-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 165047150) has the molecular formula C93H73F16N25O7 and a molecular weight of 1956.74 g/mol. Its IUPAC name is 1-(4-cyclopropylphenyl)-3-quinolin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-imidazo[1,2-a]pyridin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-quinolin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-(2-methyl-4-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(4-cyclopropylphenyl)-3-quinolin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-imidazo[1,2-a]pyridin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-quinolin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-(2-methyl-4-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID165047150
Molecular FormulaC93H73F16N25O7
Molecular Weight1956.74 g/mol
Exact Mass1955.59
IUPAC Name1-(4-cyclopropylphenyl)-3-quinolin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-imidazo[1,2-a]pyridin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-quinolin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-(2-methyl-4-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(N2C(=O)N(c3ccnc(C)c3)Cc3cnc(NCC(F)(F)F)nc32)cc1.O=C1N(c2ccc3ncccc3c2)Cc2cnc(NCC(F)(F)F)nc2N1c1ccc(C2CC2)cc1.O=C1N(c2ccc3ncccc3c2)Cc2cnc(NCC(F)(F)F)nc2N1c1ccc(OC(F)F)cc1.O=C1N(c2ccc3nccn3c2)Cc2cnc(NCC(F)(F)F)nc2N1c1ccc(OC(F)F)cc1
InChIInChI=1S/C26H21F3N6O.C24H17F5N6O2.C22H16F5N7O2.C21H19F3N6O2/c27-26(28,29)15-32-24-31-13-19-14-34(21-9-10-22-18(12-21)2-1-11-30-22)25(36)35(23(19)33-24)20-7-5-17(6-8-20)16-3-4-16;25-21(26)37-18-6-3-16(4-7-18)35-20-15(11-31-22(33-20)32-13-24(27,28)29)12-34(23(35)36)17-5-8-19-14(10-17)2-1-9-30-19;23-19(24)36-16-4-1-14(2-5-16)34-18-13(9-29-20(31-18)30-12-22(25,26)27)10-33(21(34)35)15-3-6-17-28-7-8-32(17)11-15;1-13-9-16(7-8-25-13)29-11-14-10-26-19(27-12-21(22,23)24)28-18(14)30(20(29)31)15-3-5-17(32-2)6-4-15/h1-2,5-13,16H,3-4,14-15H2,(H,31,32,33);1-11,21H,12-13H2,(H,31,32,33);1-9,11,19H,10,12H2,(H,29,30,31);3-10H,11-12H2,1-2H3,(H,26,27,28)
InChIKeyPBYOZUARQMEWRK-UHFFFAOYSA-N
XLogP21.45
TPSA329.10 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001956.74
LogP ≤ 521.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Analyze 1-(4-cyclopropylphenyl)-3-quinolin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-imidazo[1,2-a]pyridin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-quinolin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-(2-methyl-4-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one with MolForge

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Related Compounds

6-N-[2-(4-methoxyphenyl)ethyl]-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117085670
4-[8-amino-1-(1-methylindol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 71036102
1-[4-(2-Methylquinolin-4-yl)piperazin-1-yl]-2-[[2-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]ethanone
CID 89578627
6-(2-cyclopropylimidazo[1,2-a]pyridin-5-yl)-N-[4-(difluoromethoxy)phenyl]pyrazin-2-amine;6-(2-cyclopropylimidazo[1,2-a]pyridin-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 118094917
tert-butyl N-[[2-[4-[4-[8-(6-methoxypyridin-3-yl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 135372638
tert-butyl 2-[4-[4-[8-(6-methoxypyridin-3-yl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 135372664
8-(6-Methoxypyridin-3-yl)-3-methyl-1-[4-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one;2,2,2-trifluoroacetic acid
CID 135372954
8-(6-Methoxypyridin-3-yl)-3-methyl-1-[4-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
CID 135372955
7-fluoro-9-N-[7-fluoro-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]imidazo[1,2-c]quinazolin-5-yl]-2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazo[1,2-c]quinazoline-5,9-diamine
CID 138721241
4-[7-[4-[4-(5-Fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyridin-3-yl]-6-methoxy-2-methylquinoline
CID 139326525
1-[4-[4-[5-(Aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxypyridin-3-yl)-3-methylimidazo[4,5-c]quinolin-2-one
CID 142467721
1-[4-[4-[5-(Aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxypyridin-3-yl)-3-methylimidazo[4,5-c]quinolin-2-one;trifluoromethanesulfonic acid
CID 146223758

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopropylphenyl)-3-quinolin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-imidazo[1,2-a]pyridin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-quinolin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-(2-methyl-4-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 1-(4-cyclopropylphenyl)-3-quinolin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-imidazo[1,2-a]pyridin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-quinolin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-(2-methyl-4-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 165047150) is 1-(4-cyclopropylphenyl)-3-quinolin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-imidazo[1,2-a]pyridin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-quinolin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-(2-methyl-4-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 1-(4-cyclopropylphenyl)-3-quinolin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-imidazo[1,2-a]pyridin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-quinolin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-(2-methyl-4-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 1-(4-cyclopropylphenyl)-3-quinolin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-imidazo[1,2-a]pyridin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-quinolin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-(2-methyl-4-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3ccnc(C)c3)Cc3cnc(NCC(F)(F)F)nc32)cc1.O=C1N(c2ccc3ncccc3c2)Cc2cnc(NCC(F)(F)F)nc2N1c1ccc(C2CC2)cc1.O=C1N(c2ccc3ncccc3c2)Cc2cnc(NCC(F)(F)F)nc2N1c1ccc(OC(F)F)cc1.O=C1N(c2ccc3nccn3c2)Cc2cnc(NCC(F)(F)F)nc2N1c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-(4-cyclopropylphenyl)-3-quinolin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-imidazo[1,2-a]pyridin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-quinolin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-(2-methyl-4-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is PBYOZUARQMEWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O.C24H17F5N6O2.C22H16F5N7O2.C21H19F3N6O2/c27-26(28,29)15-32-24-31-13-19-14-34(21-9-10-22-18(12-21)2-1-11-30-22)25(36)35(23(19)33-24)20-7-5-17(6-8-20)16-3-4-16;25-21(26)37-18-6-3-16(4-7-18)35-20-15(11-31-22(33-20)32-13-24(27,28)29)12-34(23(35)36)17-5-8-19-14(10-17)2-1-9-30-19;23-19(24)36-16-4-1-14(2-5-16)34-18-13(9-29-20(31-18)30-12-22(25,26)27)10-33(21(34)35)15-3-6-17-28-7-8-32(17)11-15;1-13-9-16(7-8-25-13)29-11-14-10-26-19(27-12-21(22,23)24)28-18(14)30(20(29)31)15-3-5-17(32-2)6-4-15/h1-2,5-13,16H,3-4,14-15H2,(H,31,32,33);1-11,21H,12-13H2,(H,31,32,33);1-9,11,19H,10,12H2,(H,29,30,31);3-10H,11-12H2,1-2H3,(H,26,27,28).
What are the key properties of 1-(4-cyclopropylphenyl)-3-quinolin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-imidazo[1,2-a]pyridin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-quinolin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-(2-methyl-4-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
1-(4-cyclopropylphenyl)-3-quinolin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-imidazo[1,2-a]pyridin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-quinolin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-(2-methyl-4-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 1956.74 g/mol, XLogP of 21.45, 22 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopropylphenyl)-3-quinolin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-imidazo[1,2-a]pyridin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-quinolin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-(2-methyl-4-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 165047150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).