N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide

C32H39N9O2 — CID 146498519

About N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide

N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide (PubChem CID 146498519) has the molecular formula C32H39N9O2 and a molecular weight of 581.73 g/mol. Its IUPAC name is N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 146498519
• Molecular Formula: C32H39N9O2
• Molecular Weight: 581.73 g/mol
• Exact Mass: 581.32
• IUPAC Name: N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-c3ccc4cnn(C)c4c3)ncn2)c(OC)cc1N1CCN(C2CCN(C)CC2)CC1
• InChI: InChI=1S/C32H39N9O2/c1-5-32(42)37-26-17-27(36-31-18-25(33-21-34-31)22-6-7-23-20-35-39(3)28(23)16-22)30(43-4)19-29(26)41-14-12-40(13-15-41)24-8-10-38(2)11-9-24/h5-7,16-21,24H,1,8-15H2,2-4H3,(H,37,42)(H,33,34,36)
• InChIKey: RGQPOQSSAZRMNW-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 103.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.73
LogP ≤ 5	4.12
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-6-yl)pyrimidin-4-yl]amino]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide (CID 146498519) is N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3ccc4cnn(C)c4c3)ncn2)c(OC)cc1N1CCN(C2CCN(C)CC2)CC1.

What is the InChIKey of N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide?

The InChIKey is RGQPOQSSAZRMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N9O2/c1-5-32(42)37-26-17-27(36-31-18-25(33-21-34-31)22-6-7-23-20-35-39(3)28(23)16-22)30(43-4)19-29(26)41-14-12-40(13-15-41)24-8-10-38(2)11-9-24/h5-7,16-21,24H,1,8-15H2,2-4H3,(H,37,42)(H,33,34,36).

What are the key properties of N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide?

N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 581.73 g/mol, XLogP of 4.12, 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-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 146498519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).