N-[3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methylphenyl]-7-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine

C31H36FN7O — CID 174610880

About N-[3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methylphenyl]-7-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine

N-[3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methylphenyl]-7-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 174610880) has the molecular formula C31H36FN7O and a molecular weight of 541.68 g/mol. Its IUPAC name is N-[3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methylphenyl]-7-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methylphenyl]-7-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 174610880
• Molecular Formula: C31H36FN7O
• Molecular Weight: 541.68 g/mol
• Exact Mass: 541.30
• IUPAC Name: N-[3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methylphenyl]-7-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: Cc1ccc(Nc2ncc3ccn(-c4ccc(N5CCOCC5)c(F)c4)c3n2)cc1CN1CCN(C2CC2)CC1
• InChI: InChI=1S/C31H36FN7O/c1-22-2-3-25(18-24(22)21-36-10-12-37(13-11-36)26-4-5-26)34-31-33-20-23-8-9-39(30(23)35-31)27-6-7-29(28(32)19-27)38-14-16-40-17-15-38/h2-3,6-9,18-20,26H,4-5,10-17,21H2,1H3,(H,33,34,35)
• InChIKey: IPWGNUKRFCDFOK-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 61.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.68
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methylphenyl]-7-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of N-[3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methylphenyl]-7-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 174610880) is N-[3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methylphenyl]-7-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for N-[3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methylphenyl]-7-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for N-[3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methylphenyl]-7-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine is Cc1ccc(Nc2ncc3ccn(-c4ccc(N5CCOCC5)c(F)c4)c3n2)cc1CN1CCN(C2CC2)CC1.

What is the InChIKey of N-[3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methylphenyl]-7-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is IPWGNUKRFCDFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O/c1-22-2-3-25(18-24(22)21-36-10-12-37(13-11-36)26-4-5-26)34-31-33-20-23-8-9-39(30(23)35-31)27-6-7-29(28(32)19-27)38-14-16-40-17-15-38/h2-3,6-9,18-20,26H,4-5,10-17,21H2,1H3,(H,33,34,35).

What are the key properties of N-[3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methylphenyl]-7-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?

N-[3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methylphenyl]-7-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 541.68 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methylphenyl]-7-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 174610880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).