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

C28H29FN8O3 — CID 122475531

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

N-[3-[2-[2-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide (PubChem CID 122475531) has the molecular formula C28H29FN8O3 and a molecular weight of 544.59 g/mol. Its IUPAC name is N-[3-[2-[2-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
• PubChem CID: 122475531
• Molecular Formula: C28H29FN8O3
• Molecular Weight: 544.59 g/mol
• Exact Mass: 544.23
• IUPAC Name: N-[3-[2-[2-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-n2cnc(=O)c3cnc(Nc4ccc(N5CCN(CC(C)O)CC5)cc4F)nc32)c1
• InChI: InChI=1S/C28H29FN8O3/c1-3-25(39)32-19-5-4-6-21(13-19)37-17-31-27(40)22-15-30-28(34-26(22)37)33-24-8-7-20(14-23(24)29)36-11-9-35(10-12-36)16-18(2)38/h3-8,13-15,17-18,38H,1,9-12,16H2,2H3,(H,32,39)(H,30,33,34)
• InChIKey: KTKWPPDJCNILGI-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 128.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.59
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
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 N-[3-[2-[2-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[2-[2-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide (CID 122475531) is N-[3-[2-[2-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[3-[2-[2-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2cnc(=O)c3cnc(Nc4ccc(N5CCN(CC(C)O)CC5)cc4F)nc32)c1.

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

The InChIKey is KTKWPPDJCNILGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN8O3/c1-3-25(39)32-19-5-4-6-21(13-19)37-17-31-27(40)22-15-30-28(34-26(22)37)33-24-8-7-20(14-23(24)29)36-11-9-35(10-12-36)16-18(2)38/h3-8,13-15,17-18,38H,1,9-12,16H2,2H3,(H,32,39)(H,30,33,34).

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

N-[3-[2-[2-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide has a molecular weight of 544.59 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122475531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).