N-[3-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxo-6H-pyrimido[4,5-d]pyrimidin-7-yl]phenyl]prop-2-enamide

C26H27N9O3 — CID 137146855

About N-[3-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxo-6H-pyrimido[4,5-d]pyrimidin-7-yl]phenyl]prop-2-enamide

N-[3-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxo-6H-pyrimido[4,5-d]pyrimidin-7-yl]phenyl]prop-2-enamide (PubChem CID 137146855) has the molecular formula C26H27N9O3 and a molecular weight of 513.56 g/mol. Its IUPAC name is N-[3-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxo-6H-pyrimido[4,5-d]pyrimidin-7-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxo-6H-pyrimido[4,5-d]pyrimidin-7-yl]phenyl]prop-2-enamide
• PubChem CID: 137146855
• Molecular Formula: C26H27N9O3
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.22
• IUPAC Name: N-[3-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxo-6H-pyrimido[4,5-d]pyrimidin-7-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-c2nc3nc(Nc4ccc(N5CCN(CCO)CC5)nc4)ncc3c(=O)[nH]2)c1
• InChI: InChI=1S/C26H27N9O3/c1-2-22(37)29-18-5-3-4-17(14-18)23-31-24-20(25(38)32-23)16-28-26(33-24)30-19-6-7-21(27-15-19)35-10-8-34(9-11-35)12-13-36/h2-7,14-16,36H,1,8-13H2,(H,29,37)(H2,28,30,31,32,33,38)
• InChIKey: WZPWCKXMGHDJCC-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 152.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	4
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-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxo-6H-pyrimido[4,5-d]pyrimidin-7-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxo-6H-pyrimido[4,5-d]pyrimidin-7-yl]phenyl]prop-2-enamide (CID 137146855) is N-[3-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxo-6H-pyrimido[4,5-d]pyrimidin-7-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxo-6H-pyrimido[4,5-d]pyrimidin-7-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxo-6H-pyrimido[4,5-d]pyrimidin-7-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2nc3nc(Nc4ccc(N5CCN(CCO)CC5)nc4)ncc3c(=O)[nH]2)c1.

What is the InChIKey of N-[3-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxo-6H-pyrimido[4,5-d]pyrimidin-7-yl]phenyl]prop-2-enamide?

The InChIKey is WZPWCKXMGHDJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9O3/c1-2-22(37)29-18-5-3-4-17(14-18)23-31-24-20(25(38)32-23)16-28-26(33-24)30-19-6-7-21(27-15-19)35-10-8-34(9-11-35)12-13-36/h2-7,14-16,36H,1,8-13H2,(H,29,37)(H2,28,30,31,32,33,38).

What are the key properties of N-[3-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxo-6H-pyrimido[4,5-d]pyrimidin-7-yl]phenyl]prop-2-enamide?

N-[3-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxo-6H-pyrimido[4,5-d]pyrimidin-7-yl]phenyl]prop-2-enamide has a molecular weight of 513.56 g/mol, XLogP of 1.76, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxo-6H-pyrimido[4,5-d]pyrimidin-7-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 137146855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).