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

C26H27ClFN7O3S — CID 58075669

IUPAC2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1CCN(S(C)(=O)=O)C2c1ccc(F)cc1
InChIInChI=1S/C26H27ClFN7O3S/c1-4-29-25-19-11-12-35(39(3,36)37)24(16-5-7-17(28)8-6-16)23(19)32-26(33-25)31-18-9-10-20(21(13-18)38-2)34-14-22(27)30-15-34/h5-10,13-15,24H,4,11-12H2,1-3H3,(H2,29,31,32,33)
InChIKeyTYRKTNHHJMHVTH-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)-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)-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine (PubChem CID 58075669) 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)-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)-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine
PubChem CID58075669
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)-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1CCN(S(C)(=O)=O)C2c1ccc(F)cc1
InChIInChI=1S/C26H27ClFN7O3S/c1-4-29-25-19-11-12-35(39(3,36)37)24(16-5-7-17(28)8-6-16)23(19)32-26(33-25)31-18-9-10-20(21(13-18)38-2)34-14-22(27)30-15-34/h5-10,13-15,24H,4,11-12H2,1-3H3,(H2,29,31,32,33)
InChIKeyTYRKTNHHJMHVTH-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)-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)-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)-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine (CID 58075669) is 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-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)-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)-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine is CCNc1nc(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)-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine?
The InChIKey is TYRKTNHHJMHVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN7O3S/c1-4-29-25-19-11-12-35(39(3,36)37)24(16-5-7-17(28)8-6-16)23(19)32-26(33-25)31-18-9-10-20(21(13-18)38-2)34-14-22(27)30-15-34/h5-10,13-15,24H,4,11-12H2,1-3H3,(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)-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)-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-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)-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 58075669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).