N-[5-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]prop-2-enamide

C32H32N8O2 — CID 130197234

About N-[5-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]prop-2-enamide

N-[5-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]prop-2-enamide (PubChem CID 130197234) has the molecular formula C32H32N8O2 and a molecular weight of 560.66 g/mol. Its IUPAC name is N-[5-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 130197234
• Molecular Formula: C32H32N8O2
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.26
• IUPAC Name: N-[5-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-c3c[nH]c4ccccc34)ncn2)c(OC)cc1N1CCN(Cc2cccnc2)CC1
• InChI: InChI=1S/C32H32N8O2/c1-3-32(41)38-27-15-28(37-31-16-26(35-21-36-31)24-19-34-25-9-5-4-8-23(24)25)30(42-2)17-29(27)40-13-11-39(12-14-40)20-22-7-6-10-33-18-22/h3-10,15-19,21,34H,1,11-14,20H2,2H3,(H,38,41)(H,35,36,37)
• InChIKey: CLUXHOSOVPOXFM-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 111.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
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-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]prop-2-enamide (CID 130197234) is N-[5-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3c[nH]c4ccccc34)ncn2)c(OC)cc1N1CCN(Cc2cccnc2)CC1.

What is the InChIKey of N-[5-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]prop-2-enamide?

The InChIKey is CLUXHOSOVPOXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N8O2/c1-3-32(41)38-27-15-28(37-31-16-26(35-21-36-31)24-19-34-25-9-5-4-8-23(24)25)30(42-2)17-29(27)40-13-11-39(12-14-40)20-22-7-6-10-33-18-22/h3-10,15-19,21,34H,1,11-14,20H2,2H3,(H,38,41)(H,35,36,37).

What are the key properties of N-[5-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]prop-2-enamide?

N-[5-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 560.66 g/mol, XLogP of 5.22, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 130197234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).