N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide

C34H43N9O2 — CID 146498470

About N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide

N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide (PubChem CID 146498470) has the molecular formula C34H43N9O2 and a molecular weight of 609.78 g/mol. Its IUPAC name is N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 146498470
• Molecular Formula: C34H43N9O2
• Molecular Weight: 609.78 g/mol
• Exact Mass: 609.35
• IUPAC Name: N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3ccc4c(cnn4C)c3)n2)c(OC)cc1N1CCC(N2C[C@@H](C)N(C)[C@@H](C)C2)CC1
• InChI: InChI=1S/C34H43N9O2/c1-7-33(44)37-28-17-29(39-34-35-13-10-27(38-34)24-8-9-30-25(16-24)19-36-41(30)5)32(45-6)18-31(28)42-14-11-26(12-15-42)43-20-22(2)40(4)23(3)21-43/h7-10,13,16-19,22-23,26H,1,11-12,14-15,20-21H2,2-6H3,(H,37,44)(H,35,38,39)/t22-,23+
• InChIKey: WZHBSZVHZADWKX-ZRZAMGCNSA-N
• XLogP: 4.90
• TPSA: 103.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.78
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide (CID 146498470) is N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3ccc4c(cnn4C)c3)n2)c(OC)cc1N1CCC(N2C[C@@H](C)N(C)[C@@H](C)C2)CC1.

What is the InChIKey of N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide?

The InChIKey is WZHBSZVHZADWKX-ZRZAMGCNSA-N. The full InChI is InChI=1S/C34H43N9O2/c1-7-33(44)37-28-17-29(39-34-35-13-10-27(38-34)24-8-9-30-25(16-24)19-36-41(30)5)32(45-6)18-31(28)42-14-11-26(12-15-42)43-20-22(2)40(4)23(3)21-43/h7-10,13,16-19,22-23,26H,1,11-12,14-15,20-21H2,2-6H3,(H,37,44)(H,35,38,39)/t22-,23+.

What are the key properties of N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide?

N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 609.78 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 146498470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).