N-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide

C29H27ClN8O2 — CID 123849314

About N-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide

N-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide (PubChem CID 123849314) has the molecular formula C29H27ClN8O2 and a molecular weight of 555.04 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide.

Molecular Properties

• Compound Name: N-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide
• PubChem CID: 123849314
• Molecular Formula: C29H27ClN8O2
• Molecular Weight: 555.04 g/mol
• Exact Mass: 554.19
• IUPAC Name: N-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide
• SMILES: C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4ccnc(N5CCNCC5)c4)n3)c2)cc1
• InChI: InChI=1S/C29H27ClN8O2/c1-2-26(39)34-21-8-6-19(7-9-21)28(40)35-22-4-3-5-23(17-22)36-29-33-18-24(30)27(37-29)20-10-11-32-25(16-20)38-14-12-31-13-15-38/h2-11,16-18,31H,1,12-15H2,(H,34,39)(H,35,40)(H,33,36,37)
• InChIKey: MTXOSFKTSDSINE-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 124.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.04
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
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-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide?

The IUPAC name of N-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide (CID 123849314) is N-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide.

What is the SMILES notation for N-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide?

The canonical SMILES for N-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4ccnc(N5CCNCC5)c4)n3)c2)cc1.

What is the InChIKey of N-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide?

The InChIKey is MTXOSFKTSDSINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN8O2/c1-2-26(39)34-21-8-6-19(7-9-21)28(40)35-22-4-3-5-23(17-22)36-29-33-18-24(30)27(37-29)20-10-11-32-25(16-20)38-14-12-31-13-15-38/h2-11,16-18,31H,1,12-15H2,(H,34,39)(H,35,40)(H,33,36,37).

What are the key properties of N-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide?

N-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide has a molecular weight of 555.04 g/mol, XLogP of 4.72, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 123849314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).