N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide

C32H41N9O2 — CID 146498413

About N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide

N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide (PubChem CID 146498413) has the molecular formula C32H41N9O2 and a molecular weight of 583.74 g/mol. Its IUPAC name is N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide
• PubChem CID: 146498413
• Molecular Formula: C32H41N9O2
• Molecular Weight: 583.74 g/mol
• Exact Mass: 583.34
• IUPAC Name: N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC)cc1N(C)CCN1C[C@@H](C)N(C)[C@@H](C)C1
• InChI: InChI=1S/C32H41N9O2/c1-8-32(42)37-26-14-27(30(43-7)16-29(26)38(4)11-12-41-18-21(2)39(5)22(3)19-41)36-31-15-25(33-20-34-31)23-9-10-28-24(13-23)17-35-40(28)6/h8-10,13-17,20-22H,1,11-12,18-19H2,2-7H3,(H,37,42)(H,33,34,36)/t21-,22+
• InChIKey: WAKLSYOUVNLGPA-SZPZYZBQSA-N
• XLogP: 4.37
• TPSA: 103.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.74
LogP ≤ 5	4.37
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-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide (CID 146498413) is N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC)cc1N(C)CCN1C[C@@H](C)N(C)[C@@H](C)C1.

What is the InChIKey of N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide?

The InChIKey is WAKLSYOUVNLGPA-SZPZYZBQSA-N. The full InChI is InChI=1S/C32H41N9O2/c1-8-32(42)37-26-14-27(30(43-7)16-29(26)38(4)11-12-41-18-21(2)39(5)22(3)19-41)36-31-15-25(33-20-34-31)23-9-10-28-24(13-23)17-35-40(28)6/h8-10,13-17,20-22H,1,11-12,18-19H2,2-7H3,(H,37,42)(H,33,34,36)/t21-,22+.

What are the key properties of N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide?

N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide has a molecular weight of 583.74 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 146498413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).