2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidine-7-carboxamide

C29H29FN8O4 — CID 122474441

About 2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidine-7-carboxamide

2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidine-7-carboxamide (PubChem CID 122474441) has the molecular formula C29H29FN8O4 and a molecular weight of 572.60 g/mol. Its IUPAC name is 2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 122474441
• Molecular Formula: C29H29FN8O4
• Molecular Weight: 572.60 g/mol
• Exact Mass: 572.23
• IUPAC Name: 2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidine-7-carboxamide
• SMILES: C=CC(=O)Nc1cccc(-n2c(C(N)=O)cc(=O)c3cnc(Nc4ccc(N5CCN(CCO)CC5)cc4F)nc32)c1
• InChI: InChI=1S/C29H29FN8O4/c1-2-26(41)33-18-4-3-5-20(14-18)38-24(27(31)42)16-25(40)21-17-32-29(35-28(21)38)34-23-7-6-19(15-22(23)30)37-10-8-36(9-11-37)12-13-39/h2-7,14-17,39H,1,8-13H2,(H2,31,42)(H,33,41)(H,32,34,35)
• InChIKey: LFBBGBYRDGGHIA-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 158.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.60
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidine-7-carboxamide?

The IUPAC name of 2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidine-7-carboxamide (CID 122474441) is 2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidine-7-carboxamide?

The canonical SMILES for 2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidine-7-carboxamide is C=CC(=O)Nc1cccc(-n2c(C(N)=O)cc(=O)c3cnc(Nc4ccc(N5CCN(CCO)CC5)cc4F)nc32)c1.

What is the InChIKey of 2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidine-7-carboxamide?

The InChIKey is LFBBGBYRDGGHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN8O4/c1-2-26(41)33-18-4-3-5-20(14-18)38-24(27(31)42)16-25(40)21-17-32-29(35-28(21)38)34-23-7-6-19(15-22(23)30)37-10-8-36(9-11-37)12-13-39/h2-7,14-17,39H,1,8-13H2,(H2,31,42)(H,33,41)(H,32,34,35).

What are the key properties of 2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidine-7-carboxamide?

2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 572.60 g/mol, XLogP of 2.00, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 122474441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).