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

C28H29N9O4 — CID 122474454

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

2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrimido[4,5-d]pyrimidine-7-carboxamide (PubChem CID 122474454) has the molecular formula C28H29N9O4 and a molecular weight of 555.60 g/mol. Its IUPAC name is 2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrimido[4,5-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrimido[4,5-d]pyrimidine-7-carboxamide
• PubChem CID: 122474454
• Molecular Formula: C28H29N9O4
• Molecular Weight: 555.60 g/mol
• Exact Mass: 555.23
• IUPAC Name: 2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrimido[4,5-d]pyrimidine-7-carboxamide
• SMILES: C=CC(=O)Nc1cccc(-n2c(C(N)=O)nc(=O)c3cnc(Nc4ccc(N5CCN(CCO)CC5)cc4)nc32)c1
• InChI: InChI=1S/C28H29N9O4/c1-2-23(39)31-19-4-3-5-21(16-19)37-25-22(27(41)33-26(37)24(29)40)17-30-28(34-25)32-18-6-8-20(9-7-18)36-12-10-35(11-13-36)14-15-38/h2-9,16-17,38H,1,10-15H2,(H2,29,40)(H,31,39)(H,30,32,34)
• InChIKey: HQCGNYHIQNXLIA-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 171.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.60
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrimido[4,5-d]pyrimidine-7-carboxamide (CID 122474454) is 2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrimido[4,5-d]pyrimidine-7-carboxamide.

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

The canonical SMILES for 2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrimido[4,5-d]pyrimidine-7-carboxamide is C=CC(=O)Nc1cccc(-n2c(C(N)=O)nc(=O)c3cnc(Nc4ccc(N5CCN(CCO)CC5)cc4)nc32)c1.

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

The InChIKey is HQCGNYHIQNXLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N9O4/c1-2-23(39)31-19-4-3-5-21(16-19)37-25-22(27(41)33-26(37)24(29)40)17-30-28(34-25)32-18-6-8-20(9-7-18)36-12-10-35(11-13-36)14-15-38/h2-9,16-17,38H,1,10-15H2,(H2,29,40)(H,31,39)(H,30,32,34).

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

2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrimido[4,5-d]pyrimidine-7-carboxamide has a molecular weight of 555.60 g/mol, XLogP of 1.26, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrimido[4,5-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 122474454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).