N-[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-pyridinyl]acetamide

C33H33ClN8O2 — CID 70934140

About N-[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-pyridinyl]acetamide

N-[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-pyridinyl]acetamide (PubChem CID 70934140) has the molecular formula C33H33ClN8O2 and a molecular weight of 609.13 g/mol. Its IUPAC name is N-[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-pyridinyl]acetamide
• PubChem CID: 70934140
• Molecular Formula: C33H33ClN8O2
• Molecular Weight: 609.13 g/mol
• Exact Mass: 608.24
• IUPAC Name: N-[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-pyridinyl]acetamide
• SMILES: CCn1c(=O)c(-c2ccc(-c3ccc(NC(C)=O)nc3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
• InChI: InChI=1S/C33H33ClN8O2/c1-4-42-31-24(20-36-33(39-31)38-25-7-9-26(10-8-25)41-15-13-40(3)14-16-41)17-28(32(42)44)27-11-5-22(18-29(27)34)23-6-12-30(35-19-23)37-21(2)43/h5-12,17-20H,4,13-16H2,1-3H3,(H,35,37,43)(H,36,38,39)
• InChIKey: PNZFVCYBZVKFLD-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 108.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.13
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-pyridinyl]acetamide?

The IUPAC name of N-[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-pyridinyl]acetamide (CID 70934140) is N-[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-pyridinyl]acetamide.

What is the SMILES notation for N-[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-pyridinyl]acetamide?

The canonical SMILES for N-[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-pyridinyl]acetamide is CCn1c(=O)c(-c2ccc(-c3ccc(NC(C)=O)nc3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.

What is the InChIKey of N-[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-pyridinyl]acetamide?

The InChIKey is PNZFVCYBZVKFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN8O2/c1-4-42-31-24(20-36-33(39-31)38-25-7-9-26(10-8-25)41-15-13-40(3)14-16-41)17-28(32(42)44)27-11-5-22(18-29(27)34)23-6-12-30(35-19-23)37-21(2)43/h5-12,17-20H,4,13-16H2,1-3H3,(H,35,37,43)(H,36,38,39).

What are the key properties of N-[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-pyridinyl]acetamide?

N-[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-pyridinyl]acetamide has a molecular weight of 609.13 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 70934140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).