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

C27H28N8O3 — CID 122474629

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

N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide (PubChem CID 122474629) has the molecular formula C27H28N8O3 and a molecular weight of 512.57 g/mol. Its IUPAC name is N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
• PubChem CID: 122474629
• Molecular Formula: C27H28N8O3
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.23
• IUPAC Name: N-[3-[2-[4-[4-(2-hydroxyethyl)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(CCO)CC5)cc4)nc32)c1
• InChI: InChI=1S/C27H28N8O3/c1-2-24(37)30-20-4-3-5-22(16-20)35-18-29-26(38)23-17-28-27(32-25(23)35)31-19-6-8-21(9-7-19)34-12-10-33(11-13-34)14-15-36/h2-9,16-18,36H,1,10-15H2,(H,30,37)(H,28,31,32)
• InChIKey: KDPYJQREZLPUQX-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 128.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide (CID 122474629) is N-[3-[2-[4-[4-(2-hydroxyethyl)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-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[2-[4-[4-(2-hydroxyethyl)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(CCO)CC5)cc4)nc32)c1.

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

The InChIKey is KDPYJQREZLPUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O3/c1-2-24(37)30-20-4-3-5-22(16-20)35-18-29-26(38)23-17-28-27(32-25(23)35)31-19-6-8-21(9-7-19)34-12-10-33(11-13-34)14-15-36/h2-9,16-18,36H,1,10-15H2,(H,30,37)(H,28,31,32).

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

N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide has a molecular weight of 512.57 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122474629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).