2-amino-N-[1-(3-anilino-4-oxo-5-prop-1-ynylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H22N8O2 — CID 121259245

IUPAC2-amino-N-[1-(3-anilino-4-oxo-5-prop-1-ynylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC#Cc1cccc2nc(C(C)NC(=O)c3c(N)nn4cccnc34)n(Nc3ccccc3)c(=O)c12
InChIInChI=1S/C26H22N8O2/c1-3-9-17-10-7-13-19-20(17)26(36)34(31-18-11-5-4-6-12-18)23(30-19)16(2)29-25(35)21-22(27)32-33-15-8-14-28-24(21)33/h4-8,10-16,31H,1-2H3,(H2,27,32)(H,29,35)
InChIKeyRDCDOVMPRZQVLP-UHFFFAOYSA-N
MW478.52 g/mol
LogP2.76
Rot. Bonds5

About 2-amino-N-[1-(3-anilino-4-oxo-5-prop-1-ynylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-(3-anilino-4-oxo-5-prop-1-ynylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 121259245) has the molecular formula C26H22N8O2 and a molecular weight of 478.52 g/mol. Its IUPAC name is 2-amino-N-[1-(3-anilino-4-oxo-5-prop-1-ynylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[1-(3-anilino-4-oxo-5-prop-1-ynylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID121259245
Molecular FormulaC26H22N8O2
Molecular Weight478.52 g/mol
Exact Mass478.19
IUPAC Name2-amino-N-[1-(3-anilino-4-oxo-5-prop-1-ynylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC#Cc1cccc2nc(C(C)NC(=O)c3c(N)nn4cccnc34)n(Nc3ccccc3)c(=O)c12
InChIInChI=1S/C26H22N8O2/c1-3-9-17-10-7-13-19-20(17)26(36)34(31-18-11-5-4-6-12-18)23(30-19)16(2)29-25(35)21-22(27)32-33-15-8-14-28-24(21)33/h4-8,10-16,31H,1-2H3,(H2,27,32)(H,29,35)
InChIKeyRDCDOVMPRZQVLP-UHFFFAOYSA-N
XLogP2.76
TPSA132.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[1-[3-anilino-5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 121259244
2-amino-N-[(1S)-1-[5-(3-hydroxyprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118004351
2-amino-N-[(1R)-1-[5-(3-amino-3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118033320
2-amino-N-[1-[5-[3-(dimethylamino)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118004426
2-amino-N-[1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-2-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118004429
2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118004270
2-amino-N-[1-[5-[2-(2-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118003890
2-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118004559
2-amino-N-[(1R)-1-[5-(3,3-diethoxyprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118004267
2-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118004276
2-amino-N-[1-[4-oxo-3-phenyl-5-[2-(1,3,5-trimethylpyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118003893
2-amino-N-[1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;methanethiol
CID 144824445

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-(3-anilino-4-oxo-5-prop-1-ynylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[1-(3-anilino-4-oxo-5-prop-1-ynylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121259245) is 2-amino-N-[1-(3-anilino-4-oxo-5-prop-1-ynylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[1-(3-anilino-4-oxo-5-prop-1-ynylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[1-(3-anilino-4-oxo-5-prop-1-ynylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC#Cc1cccc2nc(C(C)NC(=O)c3c(N)nn4cccnc34)n(Nc3ccccc3)c(=O)c12.
What is the InChIKey of 2-amino-N-[1-(3-anilino-4-oxo-5-prop-1-ynylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is RDCDOVMPRZQVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8O2/c1-3-9-17-10-7-13-19-20(17)26(36)34(31-18-11-5-4-6-12-18)23(30-19)16(2)29-25(35)21-22(27)32-33-15-8-14-28-24(21)33/h4-8,10-16,31H,1-2H3,(H2,27,32)(H,29,35).
What are the key properties of 2-amino-N-[1-(3-anilino-4-oxo-5-prop-1-ynylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[1-(3-anilino-4-oxo-5-prop-1-ynylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 478.52 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-(3-anilino-4-oxo-5-prop-1-ynylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 121259245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).