1-[6-(difluoromethoxy)-3-pyridinyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-imidazo[1,2-a]pyridin-6-yl-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxycyclohexyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(6-methoxy-3-pyridinyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one

C86H80F14N24O7 — CID 165107478

IUPAC1-[6-(difluoromethoxy)-3-pyridinyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-imidazo[1,2-a]pyridin-6-yl-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxycyclohexyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(6-methoxy-3-pyridinyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOC1CCC(N2C(=O)N(c3ccc(C)cc3)Cc3cnc(NCC(F)(F)F)nc32)CC1.COc1ccc(N2C(=O)N(c3ccc(C)cc3)Cc3cnc(NCC(F)(F)F)nc32)cn1.Cc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(OC(F)F)nc3)C2=O)cc1.Cc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc4nccn4c3)C2=O)cc1
InChIInChI=1S/C22H18F3N7O.C22H26F3N5O2.C21H17F5N6O2.C21H19F3N6O2/c1-14-2-4-16(5-3-14)31-11-15-10-27-20(28-13-22(23,24)25)29-19(15)32(21(31)33)17-6-7-18-26-8-9-30(18)12-17;1-14-3-5-16(6-4-14)29-12-15-11-26-20(27-13-22(23,24)25)28-19(15)30(21(29)31)17-7-9-18(32-2)10-8-17;1-12-2-4-14(5-3-12)31-10-13-8-28-19(29-11-21(24,25)26)30-17(13)32(20(31)33)15-6-7-16(27-9-15)34-18(22)23;1-13-3-5-15(6-4-13)29-11-14-9-26-19(27-12-21(22,23)24)28-18(14)30(20(29)31)16-7-8-17(32-2)25-10-16/h2-10,12H,11,13H2,1H3,(H,27,28,29);3-6,11,17-18H,7-10,12-13H2,1-2H3,(H,26,27,28);2-9,18H,10-11H2,1H3,(H,28,29,30);3-10H,11-12H2,1-2H3,(H,26,27,28)
InChIKeyZJQPTCBRWUSKOC-UHFFFAOYSA-N
MW1827.72 g/mol
LogP18.82
Rot. Bonds20

About 1-[6-(difluoromethoxy)-3-pyridinyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-imidazo[1,2-a]pyridin-6-yl-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxycyclohexyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(6-methoxy-3-pyridinyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one

1-[6-(difluoromethoxy)-3-pyridinyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-imidazo[1,2-a]pyridin-6-yl-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxycyclohexyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(6-methoxy-3-pyridinyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 165107478) has the molecular formula C86H80F14N24O7 and a molecular weight of 1827.72 g/mol. Its IUPAC name is 1-[6-(difluoromethoxy)-3-pyridinyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-imidazo[1,2-a]pyridin-6-yl-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxycyclohexyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(6-methoxy-3-pyridinyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-[6-(difluoromethoxy)-3-pyridinyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-imidazo[1,2-a]pyridin-6-yl-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxycyclohexyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(6-methoxy-3-pyridinyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID165107478
Molecular FormulaC86H80F14N24O7
Molecular Weight1827.72 g/mol
Exact Mass1826.64
IUPAC Name1-[6-(difluoromethoxy)-3-pyridinyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-imidazo[1,2-a]pyridin-6-yl-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxycyclohexyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(6-methoxy-3-pyridinyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOC1CCC(N2C(=O)N(c3ccc(C)cc3)Cc3cnc(NCC(F)(F)F)nc32)CC1.COc1ccc(N2C(=O)N(c3ccc(C)cc3)Cc3cnc(NCC(F)(F)F)nc32)cn1.Cc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(OC(F)F)nc3)C2=O)cc1.Cc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc4nccn4c3)C2=O)cc1
InChIInChI=1S/C22H18F3N7O.C22H26F3N5O2.C21H17F5N6O2.C21H19F3N6O2/c1-14-2-4-16(5-3-14)31-11-15-10-27-20(28-13-22(23,24)25)29-19(15)32(21(31)33)17-6-7-18-26-8-9-30(18)12-17;1-14-3-5-16(6-4-14)29-12-15-11-26-20(27-13-22(23,24)25)28-19(15)30(21(29)31)17-7-9-18(32-2)10-8-17;1-12-2-4-14(5-3-12)31-10-13-8-28-19(29-11-21(24,25)26)30-17(13)32(20(31)33)15-6-7-16(27-9-15)34-18(22)23;1-13-3-5-15(6-4-13)29-11-14-9-26-19(27-12-21(22,23)24)28-18(14)30(20(29)31)16-7-8-17(32-2)25-10-16/h2-10,12H,11,13H2,1H3,(H,27,28,29);3-6,11,17-18H,7-10,12-13H2,1-2H3,(H,26,27,28);2-9,18H,10-11H2,1H3,(H,28,29,30);3-10H,11-12H2,1-2H3,(H,26,27,28)
InChIKeyZJQPTCBRWUSKOC-UHFFFAOYSA-N
XLogP18.82
TPSA316.21 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001827.72
LogP ≤ 518.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Analyze 1-[6-(difluoromethoxy)-3-pyridinyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-imidazo[1,2-a]pyridin-6-yl-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxycyclohexyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(6-methoxy-3-pyridinyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one with MolForge

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Related Compounds

N-[4-[3-[(4-phenylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]acetamide
CID 172465967
1-[[4-[2-(2-Amino-3-pyridinyl)-6-fluoroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-(4-methoxyphenyl)urea
CID 58345055
Tert-butyl 4-((1r)-1-(6-(5-fluoro-6-methoxypyridin-3-ylamino)-5-(2-methyl-9-(tetrahydro-2h-pyran-2-yl)-9h-purin-6-yl)pyridin-3-yl)ethyl)piperazine-1-carboxylate
CID 68515999
tert-butyl 4-[(1R)-1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate
CID 68516007
(3s)-Tert-butyl 4-((1r)-1-(6-(5-fluoro-6-methoxypyridin-3-ylamino)-5-(2-methyl-9-(tetrahydro-2h-pyran-2-yl)-9h-purin-6-yl)pyridin-3-yl)ethyl)-3-methylpiperazine-1-carboxylate
CID 68516009
(4-methoxycyclohexyl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
CID 87106886
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
3-[[5-Fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
CID 118164255
3-[(3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 118164318
3-[3-[[5-Fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 118164320
5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-4-amine
CID 118164377
5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-piperidin-3-ylpyrimidin-4-amine
CID 118164378

Frequently Asked Questions

What is the IUPAC name of 1-[6-(difluoromethoxy)-3-pyridinyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-imidazo[1,2-a]pyridin-6-yl-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxycyclohexyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(6-methoxy-3-pyridinyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 1-[6-(difluoromethoxy)-3-pyridinyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-imidazo[1,2-a]pyridin-6-yl-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxycyclohexyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(6-methoxy-3-pyridinyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 165107478) is 1-[6-(difluoromethoxy)-3-pyridinyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-imidazo[1,2-a]pyridin-6-yl-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxycyclohexyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(6-methoxy-3-pyridinyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 1-[6-(difluoromethoxy)-3-pyridinyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-imidazo[1,2-a]pyridin-6-yl-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxycyclohexyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(6-methoxy-3-pyridinyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 1-[6-(difluoromethoxy)-3-pyridinyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-imidazo[1,2-a]pyridin-6-yl-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxycyclohexyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(6-methoxy-3-pyridinyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is COC1CCC(N2C(=O)N(c3ccc(C)cc3)Cc3cnc(NCC(F)(F)F)nc32)CC1.COc1ccc(N2C(=O)N(c3ccc(C)cc3)Cc3cnc(NCC(F)(F)F)nc32)cn1.Cc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(OC(F)F)nc3)C2=O)cc1.Cc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc4nccn4c3)C2=O)cc1.
What is the InChIKey of 1-[6-(difluoromethoxy)-3-pyridinyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-imidazo[1,2-a]pyridin-6-yl-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxycyclohexyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(6-methoxy-3-pyridinyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is ZJQPTCBRWUSKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N7O.C22H26F3N5O2.C21H17F5N6O2.C21H19F3N6O2/c1-14-2-4-16(5-3-14)31-11-15-10-27-20(28-13-22(23,24)25)29-19(15)32(21(31)33)17-6-7-18-26-8-9-30(18)12-17;1-14-3-5-16(6-4-14)29-12-15-11-26-20(27-13-22(23,24)25)28-19(15)30(21(29)31)17-7-9-18(32-2)10-8-17;1-12-2-4-14(5-3-12)31-10-13-8-28-19(29-11-21(24,25)26)30-17(13)32(20(31)33)15-6-7-16(27-9-15)34-18(22)23;1-13-3-5-15(6-4-13)29-11-14-9-26-19(27-12-21(22,23)24)28-18(14)30(20(29)31)16-7-8-17(32-2)25-10-16/h2-10,12H,11,13H2,1H3,(H,27,28,29);3-6,11,17-18H,7-10,12-13H2,1-2H3,(H,26,27,28);2-9,18H,10-11H2,1H3,(H,28,29,30);3-10H,11-12H2,1-2H3,(H,26,27,28).
What are the key properties of 1-[6-(difluoromethoxy)-3-pyridinyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-imidazo[1,2-a]pyridin-6-yl-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxycyclohexyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(6-methoxy-3-pyridinyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
1-[6-(difluoromethoxy)-3-pyridinyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-imidazo[1,2-a]pyridin-6-yl-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxycyclohexyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(6-methoxy-3-pyridinyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 1827.72 g/mol, XLogP of 18.82, 20 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(difluoromethoxy)-3-pyridinyl]-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-imidazo[1,2-a]pyridin-6-yl-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxycyclohexyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(6-methoxy-3-pyridinyl)-3-(4-methylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 165107478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).