N-[5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-2-[[4-(dimethylamino)piperidin-4-yl]methoxy]phenyl]prop-2-enamide

C31H34ClN7O2 — CID 130472923

About N-[5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-2-[[4-(dimethylamino)piperidin-4-yl]methoxy]phenyl]prop-2-enamide

N-[5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-2-[[4-(dimethylamino)piperidin-4-yl]methoxy]phenyl]prop-2-enamide (PubChem CID 130472923) has the molecular formula C31H34ClN7O2 and a molecular weight of 572.11 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-2-[[4-(dimethylamino)piperidin-4-yl]methoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-2-[[4-(dimethylamino)piperidin-4-yl]methoxy]phenyl]prop-2-enamide
• PubChem CID: 130472923
• Molecular Formula: C31H34ClN7O2
• Molecular Weight: 572.11 g/mol
• Exact Mass: 571.25
• IUPAC Name: N-[5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-2-[[4-(dimethylamino)piperidin-4-yl]methoxy]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccc4ccccc4c3)n2)ccc1OCC1(N(C)C)CCNCC1
• InChI: InChI=1S/C31H34ClN7O2/c1-4-28(40)37-26-18-24(11-12-27(26)41-20-31(39(2)3)13-15-33-16-14-31)36-30-34-19-25(32)29(38-30)35-23-10-9-21-7-5-6-8-22(21)17-23/h4-12,17-19,33H,1,13-16,20H2,2-3H3,(H,37,40)(H2,34,35,36,38)
• InChIKey: MACHJKRCAMSGDM-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 103.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.11
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-2-[[4-(dimethylamino)piperidin-4-yl]methoxy]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-2-[[4-(dimethylamino)piperidin-4-yl]methoxy]phenyl]prop-2-enamide (CID 130472923) is N-[5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-2-[[4-(dimethylamino)piperidin-4-yl]methoxy]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-2-[[4-(dimethylamino)piperidin-4-yl]methoxy]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-2-[[4-(dimethylamino)piperidin-4-yl]methoxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccc4ccccc4c3)n2)ccc1OCC1(N(C)C)CCNCC1.

What is the InChIKey of N-[5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-2-[[4-(dimethylamino)piperidin-4-yl]methoxy]phenyl]prop-2-enamide?

The InChIKey is MACHJKRCAMSGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN7O2/c1-4-28(40)37-26-18-24(11-12-27(26)41-20-31(39(2)3)13-15-33-16-14-31)36-30-34-19-25(32)29(38-30)35-23-10-9-21-7-5-6-8-22(21)17-23/h4-12,17-19,33H,1,13-16,20H2,2-3H3,(H,37,40)(H2,34,35,36,38).

What are the key properties of N-[5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-2-[[4-(dimethylamino)piperidin-4-yl]methoxy]phenyl]prop-2-enamide?

N-[5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-2-[[4-(dimethylamino)piperidin-4-yl]methoxy]phenyl]prop-2-enamide has a molecular weight of 572.11 g/mol, XLogP of 5.96, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-2-[[4-(dimethylamino)piperidin-4-yl]methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 130472923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).