4-[2-amino-4-[[(2R)-1-hydroxy-2-methylhexan-2-yl]amino]pyrido[3,2-d]pyrimidin-7-yl]-5-[[but-3-enyl(propan-2-yl)amino]methyl]-1H-pyridin-2-one

C27H39N7O2 — CID 176755016

About 4-[2-amino-4-[[(2R)-1-hydroxy-2-methylhexan-2-yl]amino]pyrido[3,2-d]pyrimidin-7-yl]-5-[[but-3-enyl(propan-2-yl)amino]methyl]-1H-pyridin-2-one

4-[2-amino-4-[[(2R)-1-hydroxy-2-methylhexan-2-yl]amino]pyrido[3,2-d]pyrimidin-7-yl]-5-[[but-3-enyl(propan-2-yl)amino]methyl]-1H-pyridin-2-one (PubChem CID 176755016) has the molecular formula C27H39N7O2 and a molecular weight of 493.66 g/mol. Its IUPAC name is 4-[2-amino-4-[[(2R)-1-hydroxy-2-methylhexan-2-yl]amino]pyrido[3,2-d]pyrimidin-7-yl]-5-[[but-3-enyl(propan-2-yl)amino]methyl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-[2-amino-4-[[(2R)-1-hydroxy-2-methylhexan-2-yl]amino]pyrido[3,2-d]pyrimidin-7-yl]-5-[[but-3-enyl(propan-2-yl)amino]methyl]-1H-pyridin-2-one
• PubChem CID: 176755016
• Molecular Formula: C27H39N7O2
• Molecular Weight: 493.66 g/mol
• Exact Mass: 493.32
• IUPAC Name: 4-[2-amino-4-[[(2R)-1-hydroxy-2-methylhexan-2-yl]amino]pyrido[3,2-d]pyrimidin-7-yl]-5-[[but-3-enyl(propan-2-yl)amino]methyl]-1H-pyridin-2-one
• SMILES: C=CCCN(Cc1c[nH]c(=O)cc1-c1cnc2c(N[C@@](C)(CO)CCCC)nc(N)nc2c1)C(C)C
• InChI: InChI=1S/C27H39N7O2/c1-6-8-10-27(5,17-35)33-25-24-22(31-26(28)32-25)12-19(14-30-24)21-13-23(36)29-15-20(21)16-34(18(3)4)11-9-7-2/h7,12-15,18,35H,2,6,8-11,16-17H2,1,3-5H3,(H,29,36)(H3,28,31,32,33)/t27-/m1/s1
• InChIKey: SVCVNJKETQAFLF-HHHXNRCGSA-N
• XLogP: 4.10
• TPSA: 133.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.66
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-[[(2R)-1-hydroxy-2-methylhexan-2-yl]amino]pyrido[3,2-d]pyrimidin-7-yl]-5-[[but-3-enyl(propan-2-yl)amino]methyl]-1H-pyridin-2-one?

The IUPAC name of 4-[2-amino-4-[[(2R)-1-hydroxy-2-methylhexan-2-yl]amino]pyrido[3,2-d]pyrimidin-7-yl]-5-[[but-3-enyl(propan-2-yl)amino]methyl]-1H-pyridin-2-one (CID 176755016) is 4-[2-amino-4-[[(2R)-1-hydroxy-2-methylhexan-2-yl]amino]pyrido[3,2-d]pyrimidin-7-yl]-5-[[but-3-enyl(propan-2-yl)amino]methyl]-1H-pyridin-2-one.

What is the SMILES notation for 4-[2-amino-4-[[(2R)-1-hydroxy-2-methylhexan-2-yl]amino]pyrido[3,2-d]pyrimidin-7-yl]-5-[[but-3-enyl(propan-2-yl)amino]methyl]-1H-pyridin-2-one?

The canonical SMILES for 4-[2-amino-4-[[(2R)-1-hydroxy-2-methylhexan-2-yl]amino]pyrido[3,2-d]pyrimidin-7-yl]-5-[[but-3-enyl(propan-2-yl)amino]methyl]-1H-pyridin-2-one is C=CCCN(Cc1c[nH]c(=O)cc1-c1cnc2c(N[C@@](C)(CO)CCCC)nc(N)nc2c1)C(C)C.

What is the InChIKey of 4-[2-amino-4-[[(2R)-1-hydroxy-2-methylhexan-2-yl]amino]pyrido[3,2-d]pyrimidin-7-yl]-5-[[but-3-enyl(propan-2-yl)amino]methyl]-1H-pyridin-2-one?

The InChIKey is SVCVNJKETQAFLF-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H39N7O2/c1-6-8-10-27(5,17-35)33-25-24-22(31-26(28)32-25)12-19(14-30-24)21-13-23(36)29-15-20(21)16-34(18(3)4)11-9-7-2/h7,12-15,18,35H,2,6,8-11,16-17H2,1,3-5H3,(H,29,36)(H3,28,31,32,33)/t27-/m1/s1.

What are the key properties of 4-[2-amino-4-[[(2R)-1-hydroxy-2-methylhexan-2-yl]amino]pyrido[3,2-d]pyrimidin-7-yl]-5-[[but-3-enyl(propan-2-yl)amino]methyl]-1H-pyridin-2-one?

4-[2-amino-4-[[(2R)-1-hydroxy-2-methylhexan-2-yl]amino]pyrido[3,2-d]pyrimidin-7-yl]-5-[[but-3-enyl(propan-2-yl)amino]methyl]-1H-pyridin-2-one has a molecular weight of 493.66 g/mol, XLogP of 4.10, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-amino-4-[[(2R)-1-hydroxy-2-methylhexan-2-yl]amino]pyrido[3,2-d]pyrimidin-7-yl]-5-[[but-3-enyl(propan-2-yl)amino]methyl]-1H-pyridin-2-one is sourced from PubChem (CID 176755016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).