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

C30H29ClN8O2 — CID 123847495

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

N-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide (PubChem CID 123847495) has the molecular formula C30H29ClN8O2 and a molecular weight of 569.07 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide.

Molecular Properties

• Compound Name: N-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide
• PubChem CID: 123847495
• Molecular Formula: C30H29ClN8O2
• Molecular Weight: 569.07 g/mol
• Exact Mass: 568.21
• IUPAC Name: N-[3-[[5-chloro-4-[2-(4-methylpiperazin-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(N5CCN(C)CC5)c4)n3)c2)cc1
• InChI: InChI=1S/C30H29ClN8O2/c1-3-27(40)34-22-9-7-20(8-10-22)29(41)35-23-5-4-6-24(18-23)36-30-33-19-25(31)28(37-30)21-11-12-32-26(17-21)39-15-13-38(2)14-16-39/h3-12,17-19H,1,13-16H2,2H3,(H,34,40)(H,35,41)(H,33,36,37)
• InChIKey: WAXFETFFIWFJFJ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 115.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.07
LogP ≤ 5	5.06
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-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide?

The IUPAC name of N-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide (CID 123847495) is N-[3-[[5-chloro-4-[2-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide?

The canonical SMILES for N-[3-[[5-chloro-4-[2-(4-methylpiperazin-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(N5CCN(C)CC5)c4)n3)c2)cc1.

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

The InChIKey is WAXFETFFIWFJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN8O2/c1-3-27(40)34-22-9-7-20(8-10-22)29(41)35-23-5-4-6-24(18-23)36-30-33-19-25(31)28(37-30)21-11-12-32-26(17-21)39-15-13-38(2)14-16-39/h3-12,17-19H,1,13-16H2,2H3,(H,34,40)(H,35,41)(H,33,36,37).

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

N-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide has a molecular weight of 569.07 g/mol, XLogP of 5.06, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 123847495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).