2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine

C26H27ClFN7O3S — CID 58075612

IUPAC2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1CN(S(C)(=O)=O)CC2c1ccc(F)cc1
InChIInChI=1S/C26H27ClFN7O3S/c1-4-29-25-20-13-35(39(3,36)37)12-19(16-5-7-17(28)8-6-16)24(20)32-26(33-25)31-18-9-10-21(22(11-18)38-2)34-14-23(27)30-15-34/h5-11,14-15,19H,4,12-13H2,1-3H3,(H2,29,31,32,33)
InChIKeyMZPZRWMQYGUMBH-UHFFFAOYSA-N
MW572.07 g/mol
LogP4.55
Rot. Bonds8

About 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine

2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine (PubChem CID 58075612) has the molecular formula C26H27ClFN7O3S and a molecular weight of 572.07 g/mol. Its IUPAC name is 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine
PubChem CID58075612
Molecular FormulaC26H27ClFN7O3S
Molecular Weight572.07 g/mol
Exact Mass571.16
IUPAC Name2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1CN(S(C)(=O)=O)CC2c1ccc(F)cc1
InChIInChI=1S/C26H27ClFN7O3S/c1-4-29-25-20-13-35(39(3,36)37)12-19(16-5-7-17(28)8-6-16)24(20)32-26(33-25)31-18-9-10-21(22(11-18)38-2)34-14-23(27)30-15-34/h5-11,14-15,19H,4,12-13H2,1-3H3,(H2,29,31,32,33)
InChIKeyMZPZRWMQYGUMBH-UHFFFAOYSA-N
XLogP4.55
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.07
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine with MolForge

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Related Compounds

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CID 163359802
N-[6-chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaen-10-yl]-N-methylmethanesulfonamide
CID 56946736
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CID 44194062
5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 45381983
2-(4-benzyl-2-(3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenylamino)-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl)ethanol
CID 46199584
(7S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
CID 58075399
8-(3,5-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 91755037
(7S)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-7-phenyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118238206
2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 139415544
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CID 150911412
27-Chloro-4-ethylsulfonyl-21-fluoro-19-morpholin-4-yl-10,17-dioxa-4,23,25,28-tetrazapentacyclo[22.3.1.15,9.118,22.02,6]triaconta-1(28),2,5,7,9(30),18,20,22(29),24,26-decaene
CID 168289010
28-Chloro-4-ethylsulfonyl-20-morpholin-4-yl-10,18-dioxa-4,24,26,29-tetrazapentacyclo[23.3.1.15,9.119,23.02,6]hentriaconta-1(29),2,5,7,9(31),19,21,23(30),25,27-decaene
CID 168290621

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine (CID 58075612) is 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine is CCNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1CN(S(C)(=O)=O)CC2c1ccc(F)cc1.
What is the InChIKey of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine?
The InChIKey is MZPZRWMQYGUMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN7O3S/c1-4-29-25-20-13-35(39(3,36)37)12-19(16-5-7-17(28)8-6-16)24(20)32-26(33-25)31-18-9-10-21(22(11-18)38-2)34-14-23(27)30-15-34/h5-11,14-15,19H,4,12-13H2,1-3H3,(H2,29,31,32,33).
What are the key properties of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine?
2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine has a molecular weight of 572.07 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 58075612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).