2-amino-N-[(1S)-1-[4-[2-(1-methylpyrazol-4-yl)ethynyl]-6-phenylcinnolin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H23N9O — CID 121259447

About 2-amino-N-[(1S)-1-[4-[2-(1-methylpyrazol-4-yl)ethynyl]-6-phenylcinnolin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1S)-1-[4-[2-(1-methylpyrazol-4-yl)ethynyl]-6-phenylcinnolin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 121259447) has the molecular formula C29H23N9O and a molecular weight of 513.57 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[4-[2-(1-methylpyrazol-4-yl)ethynyl]-6-phenylcinnolin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S)-1-[4-[2-(1-methylpyrazol-4-yl)ethynyl]-6-phenylcinnolin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 121259447
• Molecular Formula: C29H23N9O
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.20
• IUPAC Name: 2-amino-N-[(1S)-1-[4-[2-(1-methylpyrazol-4-yl)ethynyl]-6-phenylcinnolin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2nncc(C#Cc3cnn(C)c3)c2cc1-c1ccccc1
• InChI: InChI=1S/C29H23N9O/c1-18(34-29(39)26-27(30)36-38-12-6-11-31-28(26)38)22-14-25-24(13-23(22)20-7-4-3-5-8-20)21(16-32-35-25)10-9-19-15-33-37(2)17-19/h3-8,11-18H,1-2H3,(H2,30,36)(H,34,39)/t18-/m0/s1
• InChIKey: JYUBRLUWBSGOJB-SFHVURJKSA-N
• XLogP: 3.55
• TPSA: 128.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-[4-[2-(1-methylpyrazol-4-yl)ethynyl]-6-phenylcinnolin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1S)-1-[4-[2-(1-methylpyrazol-4-yl)ethynyl]-6-phenylcinnolin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121259447) is 2-amino-N-[(1S)-1-[4-[2-(1-methylpyrazol-4-yl)ethynyl]-6-phenylcinnolin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(1S)-1-[4-[2-(1-methylpyrazol-4-yl)ethynyl]-6-phenylcinnolin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1S)-1-[4-[2-(1-methylpyrazol-4-yl)ethynyl]-6-phenylcinnolin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2nncc(C#Cc3cnn(C)c3)c2cc1-c1ccccc1.

What is the InChIKey of 2-amino-N-[(1S)-1-[4-[2-(1-methylpyrazol-4-yl)ethynyl]-6-phenylcinnolin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is JYUBRLUWBSGOJB-SFHVURJKSA-N. The full InChI is InChI=1S/C29H23N9O/c1-18(34-29(39)26-27(30)36-38-12-6-11-31-28(26)38)22-14-25-24(13-23(22)20-7-4-3-5-8-20)21(16-32-35-25)10-9-19-15-33-37(2)17-19/h3-8,11-18H,1-2H3,(H2,30,36)(H,34,39)/t18-/m0/s1.

What are the key properties of 2-amino-N-[(1S)-1-[4-[2-(1-methylpyrazol-4-yl)ethynyl]-6-phenylcinnolin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[(1S)-1-[4-[2-(1-methylpyrazol-4-yl)ethynyl]-6-phenylcinnolin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 513.57 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S)-1-[4-[2-(1-methylpyrazol-4-yl)ethynyl]-6-phenylcinnolin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 121259447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).