1-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-6-cyclopropylsulfonyl-3-methyl-8-phenyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine-2,4-diamine

C27H32ClN7O3S — CID 66709066

IUPAC1-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-6-cyclopropylsulfonyl-3-methyl-8-phenyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine-2,4-diamine
SMILESCOc1cc(N2C3=C(CN(S(=O)(=O)C4CC4)CC3c3ccccc3)C(N)N(C)C2N)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C27H32ClN7O3S/c1-32-26(29)21-14-34(39(36,37)19-9-10-19)13-20(17-6-4-3-5-7-17)25(21)35(27(32)30)18-8-11-22(23(12-18)38-2)33-15-24(28)31-16-33/h3-8,11-12,15-16,19-20,26-27H,9-10,13-14,29-30H2,1-2H3
InChIKeyQTHLQLKZUPRERN-UHFFFAOYSA-N
MW570.12 g/mol
LogP2.66
Rot. Bonds6

About 1-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-6-cyclopropylsulfonyl-3-methyl-8-phenyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine-2,4-diamine

1-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-6-cyclopropylsulfonyl-3-methyl-8-phenyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine-2,4-diamine (PubChem CID 66709066) has the molecular formula C27H32ClN7O3S and a molecular weight of 570.12 g/mol. Its IUPAC name is 1-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-6-cyclopropylsulfonyl-3-methyl-8-phenyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name1-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-6-cyclopropylsulfonyl-3-methyl-8-phenyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine-2,4-diamine
PubChem CID66709066
Molecular FormulaC27H32ClN7O3S
Molecular Weight570.12 g/mol
Exact Mass569.20
IUPAC Name1-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-6-cyclopropylsulfonyl-3-methyl-8-phenyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine-2,4-diamine
SMILESCOc1cc(N2C3=C(CN(S(=O)(=O)C4CC4)CC3c3ccccc3)C(N)N(C)C2N)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C27H32ClN7O3S/c1-32-26(29)21-14-34(39(36,37)19-9-10-19)13-20(17-6-4-3-5-7-17)25(21)35(27(32)30)18-8-11-22(23(12-18)38-2)33-15-24(28)31-16-33/h3-8,11-12,15-16,19-20,26-27H,9-10,13-14,29-30H2,1-2H3
InChIKeyQTHLQLKZUPRERN-UHFFFAOYSA-N
XLogP2.66
TPSA122.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.12
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-6-cyclopropylsulfonyl-3-methyl-8-phenyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-6-cyclopropylsulfonyl-3-methyl-8-phenyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 1-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-6-cyclopropylsulfonyl-3-methyl-8-phenyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine-2,4-diamine (CID 66709066) is 1-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-6-cyclopropylsulfonyl-3-methyl-8-phenyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 1-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-6-cyclopropylsulfonyl-3-methyl-8-phenyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 1-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-6-cyclopropylsulfonyl-3-methyl-8-phenyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine-2,4-diamine is COc1cc(N2C3=C(CN(S(=O)(=O)C4CC4)CC3c3ccccc3)C(N)N(C)C2N)ccc1-n1cnc(Cl)c1.
What is the InChIKey of 1-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-6-cyclopropylsulfonyl-3-methyl-8-phenyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine-2,4-diamine?
The InChIKey is QTHLQLKZUPRERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O3S/c1-32-26(29)21-14-34(39(36,37)19-9-10-19)13-20(17-6-4-3-5-7-17)25(21)35(27(32)30)18-8-11-22(23(12-18)38-2)33-15-24(28)31-16-33/h3-8,11-12,15-16,19-20,26-27H,9-10,13-14,29-30H2,1-2H3.
What are the key properties of 1-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-6-cyclopropylsulfonyl-3-methyl-8-phenyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine-2,4-diamine?
1-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-6-cyclopropylsulfonyl-3-methyl-8-phenyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine-2,4-diamine has a molecular weight of 570.12 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-6-cyclopropylsulfonyl-3-methyl-8-phenyl-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 66709066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).