N-[5-[[4-[3-methanimidoyl-4-(methylamino)phenyl]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide

C34H45N9O2 — CID 146498184

About N-[5-[[4-[3-methanimidoyl-4-(methylamino)phenyl]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide

N-[5-[[4-[3-methanimidoyl-4-(methylamino)phenyl]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide (PubChem CID 146498184) has the molecular formula C34H45N9O2 and a molecular weight of 611.80 g/mol. Its IUPAC name is N-[5-[[4-[3-methanimidoyl-4-(methylamino)phenyl]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[3-methanimidoyl-4-(methylamino)phenyl]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 146498184
• Molecular Formula: C34H45N9O2
• Molecular Weight: 611.80 g/mol
• Exact Mass: 611.37
• IUPAC Name: N-[5-[[4-[3-methanimidoyl-4-(methylamino)phenyl]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
• SMILES: [H]/N=C/c1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCC(N5CCN(C(C)C)CC5)CC4)cc3OC)n2)ccc1NC
• InChI: InChI=1S/C34H45N9O2/c1-6-33(44)38-29-20-30(40-34-37-12-9-28(39-34)24-7-8-27(36-4)25(19-24)22-35)32(45-5)21-31(29)43-13-10-26(11-14-43)42-17-15-41(16-18-42)23(2)3/h6-9,12,19-23,26,35-36H,1,10-11,13-18H2,2-5H3,(H,38,44)(H,37,39,40)/b35-22+
• InChIKey: KKVKFEDRBUBKHY-FADJLKOXSA-N
• XLogP: 5.05
• TPSA: 121.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.80
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[3-methanimidoyl-4-(methylamino)phenyl]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-[3-methanimidoyl-4-(methylamino)phenyl]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide (CID 146498184) is N-[5-[[4-[3-methanimidoyl-4-(methylamino)phenyl]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-[3-methanimidoyl-4-(methylamino)phenyl]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-[3-methanimidoyl-4-(methylamino)phenyl]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide is [H]/N=C/c1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCC(N5CCN(C(C)C)CC5)CC4)cc3OC)n2)ccc1NC.

What is the InChIKey of N-[5-[[4-[3-methanimidoyl-4-(methylamino)phenyl]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

The InChIKey is KKVKFEDRBUBKHY-FADJLKOXSA-N. The full InChI is InChI=1S/C34H45N9O2/c1-6-33(44)38-29-20-30(40-34-37-12-9-28(39-34)24-7-8-27(36-4)25(19-24)22-35)32(45-5)21-31(29)43-13-10-26(11-14-43)42-17-15-41(16-18-42)23(2)3/h6-9,12,19-23,26,35-36H,1,10-11,13-18H2,2-5H3,(H,38,44)(H,37,39,40)/b35-22+.

What are the key properties of N-[5-[[4-[3-methanimidoyl-4-(methylamino)phenyl]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

N-[5-[[4-[3-methanimidoyl-4-(methylamino)phenyl]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 611.80 g/mol, XLogP of 5.05, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[3-methanimidoyl-4-(methylamino)phenyl]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 146498184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).