N-[5-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-3-pyridinyl]prop-2-enamide

C26H26FN9O3 — CID 122474254

About N-[5-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-3-pyridinyl]prop-2-enamide

N-[5-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-3-pyridinyl]prop-2-enamide (PubChem CID 122474254) has the molecular formula C26H26FN9O3 and a molecular weight of 531.55 g/mol. Its IUPAC name is N-[5-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-3-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-3-pyridinyl]prop-2-enamide
• PubChem CID: 122474254
• Molecular Formula: C26H26FN9O3
• Molecular Weight: 531.55 g/mol
• Exact Mass: 531.21
• IUPAC Name: N-[5-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-3-pyridinyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cncc(-n2cnc(=O)c3cnc(Nc4ccc(N5CCN(CCO)CC5)cc4F)nc32)c1
• InChI: InChI=1S/C26H26FN9O3/c1-2-23(38)31-17-11-19(14-28-13-17)36-16-30-25(39)20-15-29-26(33-24(20)36)32-22-4-3-18(12-21(22)27)35-7-5-34(6-8-35)9-10-37/h2-4,11-16,37H,1,5-10H2,(H,31,38)(H,29,32,33)
• InChIKey: OZBUTUGEABXPIE-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 141.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.55
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-3-pyridinyl]prop-2-enamide?

The IUPAC name of N-[5-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-3-pyridinyl]prop-2-enamide (CID 122474254) is N-[5-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-3-pyridinyl]prop-2-enamide.

What is the SMILES notation for N-[5-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-3-pyridinyl]prop-2-enamide?

The canonical SMILES for N-[5-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cncc(-n2cnc(=O)c3cnc(Nc4ccc(N5CCN(CCO)CC5)cc4F)nc32)c1.

What is the InChIKey of N-[5-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-3-pyridinyl]prop-2-enamide?

The InChIKey is OZBUTUGEABXPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN9O3/c1-2-23(38)31-17-11-19(14-28-13-17)36-16-30-25(39)20-15-29-26(33-24(20)36)32-22-4-3-18(12-21(22)27)35-7-5-34(6-8-35)9-10-37/h2-4,11-16,37H,1,5-10H2,(H,31,38)(H,29,32,33).

What are the key properties of N-[5-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-3-pyridinyl]prop-2-enamide?

N-[5-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-3-pyridinyl]prop-2-enamide has a molecular weight of 531.55 g/mol, XLogP of 1.69, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 122474254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).