6-N-[2-(2-fluorophenyl)-4-pyridinyl]-4-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(1-methyl-2H-pyridin-4-yl)phenyl]pyrimidine-4,6-diamine

C33H35FN8O — CID 171774606

About 6-N-[2-(2-fluorophenyl)-4-pyridinyl]-4-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(1-methyl-2H-pyridin-4-yl)phenyl]pyrimidine-4,6-diamine

6-N-[2-(2-fluorophenyl)-4-pyridinyl]-4-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(1-methyl-2H-pyridin-4-yl)phenyl]pyrimidine-4,6-diamine (PubChem CID 171774606) has the molecular formula C33H35FN8O and a molecular weight of 578.70 g/mol. Its IUPAC name is 6-N-[2-(2-fluorophenyl)-4-pyridinyl]-4-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(1-methyl-2H-pyridin-4-yl)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 6-N-[2-(2-fluorophenyl)-4-pyridinyl]-4-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(1-methyl-2H-pyridin-4-yl)phenyl]pyrimidine-4,6-diamine
• PubChem CID: 171774606
• Molecular Formula: C33H35FN8O
• Molecular Weight: 578.70 g/mol
• Exact Mass: 578.29
• IUPAC Name: 6-N-[2-(2-fluorophenyl)-4-pyridinyl]-4-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(1-methyl-2H-pyridin-4-yl)phenyl]pyrimidine-4,6-diamine
• SMILES: COc1cc(N2CCN(C)CC2)c(C2=CCN(C)C=C2)cc1Nc1cc(Nc2ccnc(-c3ccccc3F)c2)ncn1
• InChI: InChI=1S/C33H35FN8O/c1-40-12-9-23(10-13-40)26-19-29(31(43-3)20-30(26)42-16-14-41(2)15-17-42)39-33-21-32(36-22-37-33)38-24-8-11-35-28(18-24)25-6-4-5-7-27(25)34/h4-12,18-22H,13-17H2,1-3H3,(H2,35,36,37,38,39)
• InChIKey: KVKMKMOUCVEGCB-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 81.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.70
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-(2-fluorophenyl)-4-pyridinyl]-4-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(1-methyl-2H-pyridin-4-yl)phenyl]pyrimidine-4,6-diamine?

The IUPAC name of 6-N-[2-(2-fluorophenyl)-4-pyridinyl]-4-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(1-methyl-2H-pyridin-4-yl)phenyl]pyrimidine-4,6-diamine (CID 171774606) is 6-N-[2-(2-fluorophenyl)-4-pyridinyl]-4-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(1-methyl-2H-pyridin-4-yl)phenyl]pyrimidine-4,6-diamine.

What is the SMILES notation for 6-N-[2-(2-fluorophenyl)-4-pyridinyl]-4-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(1-methyl-2H-pyridin-4-yl)phenyl]pyrimidine-4,6-diamine?

The canonical SMILES for 6-N-[2-(2-fluorophenyl)-4-pyridinyl]-4-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(1-methyl-2H-pyridin-4-yl)phenyl]pyrimidine-4,6-diamine is COc1cc(N2CCN(C)CC2)c(C2=CCN(C)C=C2)cc1Nc1cc(Nc2ccnc(-c3ccccc3F)c2)ncn1.

What is the InChIKey of 6-N-[2-(2-fluorophenyl)-4-pyridinyl]-4-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(1-methyl-2H-pyridin-4-yl)phenyl]pyrimidine-4,6-diamine?

The InChIKey is KVKMKMOUCVEGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN8O/c1-40-12-9-23(10-13-40)26-19-29(31(43-3)20-30(26)42-16-14-41(2)15-17-42)39-33-21-32(36-22-37-33)38-24-8-11-35-28(18-24)25-6-4-5-7-27(25)34/h4-12,18-22H,13-17H2,1-3H3,(H2,35,36,37,38,39).

What are the key properties of 6-N-[2-(2-fluorophenyl)-4-pyridinyl]-4-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(1-methyl-2H-pyridin-4-yl)phenyl]pyrimidine-4,6-diamine?

6-N-[2-(2-fluorophenyl)-4-pyridinyl]-4-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(1-methyl-2H-pyridin-4-yl)phenyl]pyrimidine-4,6-diamine has a molecular weight of 578.70 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[2-(2-fluorophenyl)-4-pyridinyl]-4-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(1-methyl-2H-pyridin-4-yl)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 171774606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).