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

C27H27ClN8O3 — CID 122474521

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

N-[3-[2-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide (PubChem CID 122474521) has the molecular formula C27H27ClN8O3 and a molecular weight of 547.02 g/mol. Its IUPAC name is N-[3-[2-[3-chloro-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-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
• PubChem CID: 122474521
• Molecular Formula: C27H27ClN8O3
• Molecular Weight: 547.02 g/mol
• Exact Mass: 546.19
• IUPAC Name: N-[3-[2-[3-chloro-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)c(Cl)c4)nc32)c1
• InChI: InChI=1S/C27H27ClN8O3/c1-2-24(38)31-18-4-3-5-20(14-18)36-17-30-26(39)21-16-29-27(33-25(21)36)32-19-6-7-23(22(28)15-19)35-10-8-34(9-11-35)12-13-37/h2-7,14-17,37H,1,8-13H2,(H,31,38)(H,29,32,33)
• InChIKey: ARPRDVJILBHMME-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 128.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.02
LogP ≤ 5	2.81
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-[3-chloro-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-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide (CID 122474521) is N-[3-[2-[3-chloro-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-[3-chloro-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-[3-chloro-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)c(Cl)c4)nc32)c1.

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

The InChIKey is ARPRDVJILBHMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN8O3/c1-2-24(38)31-18-4-3-5-20(14-18)36-17-30-26(39)21-16-29-27(33-25(21)36)32-19-6-7-23(22(28)15-19)35-10-8-34(9-11-35)12-13-37/h2-7,14-17,37H,1,8-13H2,(H,31,38)(H,29,32,33).

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

N-[3-[2-[3-chloro-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 547.02 g/mol, XLogP of 2.81, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[3-chloro-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 122474521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).