N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine

C27H33N7OS — CID 166090666

About N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine

N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 166090666) has the molecular formula C27H33N7OS and a molecular weight of 503.68 g/mol. Its IUPAC name is N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 166090666
• Molecular Formula: C27H33N7OS
• Molecular Weight: 503.68 g/mol
• Exact Mass: 503.25
• IUPAC Name: N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2ccn(-c3ccc(SNC(C)C)cc3)c2n1
• InChI: InChI=1S/C27H33N7OS/c1-19(2)31-36-23-8-5-21(6-9-23)34-12-11-20-18-28-27(30-26(20)34)29-24-10-7-22(17-25(24)35-4)33-15-13-32(3)14-16-33/h5-12,17-19,31H,13-16H2,1-4H3,(H,28,29,30)
• InChIKey: SZXRERRETOIRDM-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 70.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.68
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 166090666) is N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2ccn(-c3ccc(SNC(C)C)cc3)c2n1.

What is the InChIKey of N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is SZXRERRETOIRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7OS/c1-19(2)31-36-23-8-5-21(6-9-23)34-12-11-20-18-28-27(30-26(20)34)29-24-10-7-22(17-25(24)35-4)33-15-13-32(3)14-16-33/h5-12,17-19,31H,13-16H2,1-4H3,(H,28,29,30).

What are the key properties of N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine?

N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 503.68 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 166090666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).