2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

About 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 121259810) has the molecular formula C27H22N10O2 and a molecular weight of 518.54 g/mol. Its IUPAC name is 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name	2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID	121259810
Molecular Formula	C27H22N10O2
Molecular Weight	518.54 g/mol
Exact Mass	518.19
IUPAC Name	2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILES	C[C@@H](NC(=O)c1c(N)nn2cccnc12)c1nn2ccc(C#Cc3ccn(C)n3)c2c(=O)n1-c1ccccc1
InChI	InChI=1S/C27H22N10O2/c1-17(30-26(38)21-23(28)32-36-14-6-13-29-25(21)36)24-33-35-16-11-18(9-10-19-12-15-34(2)31-19)22(35)27(39)37(24)20-7-4-3-5-8-20/h3-8,11-17H,1-2H3,(H2,28,32)(H,30,38)/t17-/m1/s1
InChIKey	RQPAMDSHXVDOCX-QGZVFWFLSA-N
XLogP	1.73
TPSA	142.43 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	4
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121259810) is 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@H](NC(=O)c1c(N)nn2cccnc12)c1nn2ccc(C#Cc3ccn(C)n3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is RQPAMDSHXVDOCX-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H22N10O2/c1-17(30-26(38)21-23(28)32-36-14-6-13-29-25(21)36)24-33-35-16-11-18(9-10-19-12-15-34(2)31-19)22(35)27(39)37(24)20-7-4-3-5-8-20/h3-8,11-17H,1-2H3,(H2,28,32)(H,30,38)/t17-/m1/s1.

What are the key properties of 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 518.54 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 121259810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).