2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

C32H30N6O2 — CID 118452124

About 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (PubChem CID 118452124) has the molecular formula C32H30N6O2 and a molecular weight of 530.63 g/mol. Its IUPAC name is 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
• PubChem CID: 118452124
• Molecular Formula: C32H30N6O2
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.24
• IUPAC Name: 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
• SMILES: Cn1c(-c2nc(N)ncc2C#Cc2cccc(CC(=O)N[C@@H]3CCCc4ccccc43)c2)cc2c1CCNC2=O
• InChI: InChI=1S/C32H30N6O2/c1-38-27-14-15-34-31(40)25(27)18-28(38)30-23(19-35-32(33)37-30)13-12-20-6-4-7-21(16-20)17-29(39)36-26-11-5-9-22-8-2-3-10-24(22)26/h2-4,6-8,10,16,18-19,26H,5,9,11,14-15,17H2,1H3,(H,34,40)(H,36,39)(H2,33,35,37)/t26-/m1/s1
• InChIKey: OAEFDYUUFSCJEK-AREMUKBSSA-N
• XLogP: 3.49
• TPSA: 114.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?

The IUPAC name of 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (CID 118452124) is 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.

What is the SMILES notation for 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?

The canonical SMILES for 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is Cn1c(-c2nc(N)ncc2C#Cc2cccc(CC(=O)N[C@@H]3CCCc4ccccc43)c2)cc2c1CCNC2=O.

What is the InChIKey of 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?

The InChIKey is OAEFDYUUFSCJEK-AREMUKBSSA-N. The full InChI is InChI=1S/C32H30N6O2/c1-38-27-14-15-34-31(40)25(27)18-28(38)30-23(19-35-32(33)37-30)13-12-20-6-4-7-21(16-20)17-29(39)36-26-11-5-9-22-8-2-3-10-24(22)26/h2-4,6-8,10,16,18-19,26H,5,9,11,14-15,17H2,1H3,(H,34,40)(H,36,39)(H2,33,35,37)/t26-/m1/s1.

What are the key properties of 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?

2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide has a molecular weight of 530.63 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is sourced from PubChem (CID 118452124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).