N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-[2-(6-methyl-2-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyridin-2-amine

C29H32N8O — CID 163287379

About N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-[2-(6-methyl-2-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyridin-2-amine

N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-[2-(6-methyl-2-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyridin-2-amine (PubChem CID 163287379) has the molecular formula C29H32N8O and a molecular weight of 508.63 g/mol. Its IUPAC name is N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-[2-(6-methyl-2-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-[2-(6-methyl-2-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyridin-2-amine
• PubChem CID: 163287379
• Molecular Formula: C29H32N8O
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.27
• IUPAC Name: N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-[2-(6-methyl-2-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyridin-2-amine
• SMILES: COc1cc(Nc2cc(N3CCc4cnc(-c5cccc(C)n5)nc43)ccn2)ccc1N1CCN(C)CC1
• InChI: InChI=1S/C29H32N8O/c1-20-5-4-6-24(32-20)28-31-19-21-10-12-37(29(21)34-28)23-9-11-30-27(18-23)33-22-7-8-25(26(17-22)38-3)36-15-13-35(2)14-16-36/h4-9,11,17-19H,10,12-16H2,1-3H3,(H,30,33)
• InChIKey: SFQYIMFAJLDHNK-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 82.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-[2-(6-methyl-2-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyridin-2-amine?

The IUPAC name of N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-[2-(6-methyl-2-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyridin-2-amine (CID 163287379) is N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-[2-(6-methyl-2-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyridin-2-amine.

What is the SMILES notation for N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-[2-(6-methyl-2-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyridin-2-amine?

The canonical SMILES for N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-[2-(6-methyl-2-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyridin-2-amine is COc1cc(Nc2cc(N3CCc4cnc(-c5cccc(C)n5)nc43)ccn2)ccc1N1CCN(C)CC1.

What is the InChIKey of N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-[2-(6-methyl-2-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyridin-2-amine?

The InChIKey is SFQYIMFAJLDHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O/c1-20-5-4-6-24(32-20)28-31-19-21-10-12-37(29(21)34-28)23-9-11-30-27(18-23)33-22-7-8-25(26(17-22)38-3)36-15-13-35(2)14-16-36/h4-9,11,17-19H,10,12-16H2,1-3H3,(H,30,33).

What are the key properties of N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-[2-(6-methyl-2-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyridin-2-amine?

N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-[2-(6-methyl-2-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyridin-2-amine has a molecular weight of 508.63 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-[2-(6-methyl-2-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyridin-2-amine is sourced from PubChem (CID 163287379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).