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

C27H29ClFN7O3S — CID 58075763

IUPAC2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine
SMILESCCN(C)c1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1CCN(S(C)(=O)=O)C2c1ccc(F)cc1
InChIInChI=1S/C27H29ClFN7O3S/c1-5-34(2)26-20-12-13-36(40(4,37)38)25(17-6-8-18(29)9-7-17)24(20)32-27(33-26)31-19-10-11-21(22(14-19)39-3)35-15-23(28)30-16-35/h6-11,14-16,25H,5,12-13H2,1-4H3,(H,31,32,33)
InChIKeyQFQQPNKFDKGMCP-UHFFFAOYSA-N
MW586.09 g/mol
LogP4.57
Rot. Bonds8

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

2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine (PubChem CID 58075763) has the molecular formula C27H29ClFN7O3S and a molecular weight of 586.09 g/mol. Its IUPAC name is 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine
PubChem CID58075763
Molecular FormulaC27H29ClFN7O3S
Molecular Weight586.09 g/mol
Exact Mass585.17
IUPAC Name2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine
SMILESCCN(C)c1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1CCN(S(C)(=O)=O)C2c1ccc(F)cc1
InChIInChI=1S/C27H29ClFN7O3S/c1-5-34(2)26-20-12-13-36(40(4,37)38)25(17-6-8-18(29)9-7-17)24(20)32-27(33-26)31-19-10-11-21(22(14-19)39-3)35-15-23(28)30-16-35/h6-11,14-16,25H,5,12-13H2,1-4H3,(H,31,32,33)
InChIKeyQFQQPNKFDKGMCP-UHFFFAOYSA-N
XLogP4.57
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.09
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine (CID 58075763) is 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-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)-4-N-methyl-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine is CCN(C)c1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1CCN(S(C)(=O)=O)C2c1ccc(F)cc1.
What is the InChIKey of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine?
The InChIKey is QFQQPNKFDKGMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN7O3S/c1-5-34(2)26-20-12-13-36(40(4,37)38)25(17-6-8-18(29)9-7-17)24(20)32-27(33-26)31-19-10-11-21(22(14-19)39-3)35-15-23(28)30-16-35/h6-11,14-16,25H,5,12-13H2,1-4H3,(H,31,32,33).
What are the key properties of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine?
2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-4-N-methyl-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine has a molecular weight of 586.09 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 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)-4-N-methyl-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 58075763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).