N-[3-[[[5-chloro-2-[[1-[2-[4-[2-(3-methyl-2-bicyclo[3.2.1]octanyl)acetyl]piperazin-1-yl]ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

C34H44ClN9O2 — CID 123821150

About N-[3-[[[5-chloro-2-[[1-[2-[4-[2-(3-methyl-2-bicyclo[3.2.1]octanyl)acetyl]piperazin-1-yl]ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

N-[3-[[[5-chloro-2-[[1-[2-[4-[2-(3-methyl-2-bicyclo[3.2.1]octanyl)acetyl]piperazin-1-yl]ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 123821150) has the molecular formula C34H44ClN9O2 and a molecular weight of 646.24 g/mol. Its IUPAC name is N-[3-[[[5-chloro-2-[[1-[2-[4-[2-(3-methyl-2-bicyclo[3.2.1]octanyl)acetyl]piperazin-1-yl]ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[[5-chloro-2-[[1-[2-[4-[2-(3-methyl-2-bicyclo[3.2.1]octanyl)acetyl]piperazin-1-yl]ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
• PubChem CID: 123821150
• Molecular Formula: C34H44ClN9O2
• Molecular Weight: 646.24 g/mol
• Exact Mass: 645.33
• IUPAC Name: N-[3-[[[5-chloro-2-[[1-[2-[4-[2-(3-methyl-2-bicyclo[3.2.1]octanyl)acetyl]piperazin-1-yl]ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCN4CCN(C(=O)CC5C(C)CC6CCC5C6)CC4)c3)ncc2Cl)c1
• InChI: InChI=1S/C34H44ClN9O2/c1-3-31(45)39-27-6-4-5-25(17-27)19-36-33-30(35)21-37-34(41-33)40-28-20-38-44(22-28)14-11-42-9-12-43(13-10-42)32(46)18-29-23(2)15-24-7-8-26(29)16-24/h3-6,17,20-24,26,29H,1,7-16,18-19H2,2H3,(H,39,45)(H2,36,37,40,41)
• InChIKey: AFXHEHIPLRLSPT-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 120.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.24
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[5-chloro-2-[[1-[2-[4-[2-(3-methyl-2-bicyclo[3.2.1]octanyl)acetyl]piperazin-1-yl]ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[[5-chloro-2-[[1-[2-[4-[2-(3-methyl-2-bicyclo[3.2.1]octanyl)acetyl]piperazin-1-yl]ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 123821150) is N-[3-[[[5-chloro-2-[[1-[2-[4-[2-(3-methyl-2-bicyclo[3.2.1]octanyl)acetyl]piperazin-1-yl]ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[[5-chloro-2-[[1-[2-[4-[2-(3-methyl-2-bicyclo[3.2.1]octanyl)acetyl]piperazin-1-yl]ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[[5-chloro-2-[[1-[2-[4-[2-(3-methyl-2-bicyclo[3.2.1]octanyl)acetyl]piperazin-1-yl]ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCN4CCN(C(=O)CC5C(C)CC6CCC5C6)CC4)c3)ncc2Cl)c1.

What is the InChIKey of N-[3-[[[5-chloro-2-[[1-[2-[4-[2-(3-methyl-2-bicyclo[3.2.1]octanyl)acetyl]piperazin-1-yl]ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

The InChIKey is AFXHEHIPLRLSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44ClN9O2/c1-3-31(45)39-27-6-4-5-25(17-27)19-36-33-30(35)21-37-34(41-33)40-28-20-38-44(22-28)14-11-42-9-12-43(13-10-42)32(46)18-29-23(2)15-24-7-8-26(29)16-24/h3-6,17,20-24,26,29H,1,7-16,18-19H2,2H3,(H,39,45)(H2,36,37,40,41).

What are the key properties of N-[3-[[[5-chloro-2-[[1-[2-[4-[2-(3-methyl-2-bicyclo[3.2.1]octanyl)acetyl]piperazin-1-yl]ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

N-[3-[[[5-chloro-2-[[1-[2-[4-[2-(3-methyl-2-bicyclo[3.2.1]octanyl)acetyl]piperazin-1-yl]ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 646.24 g/mol, XLogP of 5.41, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[5-chloro-2-[[1-[2-[4-[2-(3-methyl-2-bicyclo[3.2.1]octanyl)acetyl]piperazin-1-yl]ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 123821150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).