2-amino-N-[1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-3-[2-(1H-imidazol-5-yl)ethyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H27N11O2 — CID 118003655

IUPAC2-amino-N-[1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-3-[2-(1H-imidazol-5-yl)ethyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1c(C#Cc2cccc3nc(C(C)NC(=O)c4c(N)nn5cccnc45)n(CCc4cnc[nH]4)c(=O)c23)cnn1C
InChIInChI=1S/C29H27N11O2/c1-17(35-28(41)24-25(30)37-40-12-5-11-32-27(24)40)26-36-22-7-4-6-19(8-9-20-14-34-38(3)18(20)2)23(22)29(42)39(26)13-10-21-15-31-16-33-21/h4-7,11-12,14-17H,10,13H2,1-3H3,(H2,30,37)(H,31,33)(H,35,41)
InChIKeyVDBJOCPDNLUCEG-UHFFFAOYSA-N
MW561.61 g/mol
LogP1.92
Rot. Bonds6

About 2-amino-N-[1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-3-[2-(1H-imidazol-5-yl)ethyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-3-[2-(1H-imidazol-5-yl)ethyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118003655) has the molecular formula C29H27N11O2 and a molecular weight of 561.61 g/mol. Its IUPAC name is 2-amino-N-[1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-3-[2-(1H-imidazol-5-yl)ethyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-3-[2-(1H-imidazol-5-yl)ethyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118003655
Molecular FormulaC29H27N11O2
Molecular Weight561.61 g/mol
Exact Mass561.23
IUPAC Name2-amino-N-[1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-3-[2-(1H-imidazol-5-yl)ethyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1c(C#Cc2cccc3nc(C(C)NC(=O)c4c(N)nn5cccnc45)n(CCc4cnc[nH]4)c(=O)c23)cnn1C
InChIInChI=1S/C29H27N11O2/c1-17(35-28(41)24-25(30)37-40-12-5-11-32-27(24)40)26-36-22-7-4-6-19(8-9-20-14-34-38(3)18(20)2)23(22)29(42)39(26)13-10-21-15-31-16-33-21/h4-7,11-12,14-17H,10,13H2,1-3H3,(H2,30,37)(H,31,33)(H,35,41)
InChIKeyVDBJOCPDNLUCEG-UHFFFAOYSA-N
XLogP1.92
TPSA166.70 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.61
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-3-[2-(1H-imidazol-5-yl)ethyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-3-[2-(1H-imidazol-5-yl)ethyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118003655) is 2-amino-N-[1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-3-[2-(1H-imidazol-5-yl)ethyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-3-[2-(1H-imidazol-5-yl)ethyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-3-[2-(1H-imidazol-5-yl)ethyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1c(C#Cc2cccc3nc(C(C)NC(=O)c4c(N)nn5cccnc45)n(CCc4cnc[nH]4)c(=O)c23)cnn1C.
What is the InChIKey of 2-amino-N-[1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-3-[2-(1H-imidazol-5-yl)ethyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is VDBJOCPDNLUCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N11O2/c1-17(35-28(41)24-25(30)37-40-12-5-11-32-27(24)40)26-36-22-7-4-6-19(8-9-20-14-34-38(3)18(20)2)23(22)29(42)39(26)13-10-21-15-31-16-33-21/h4-7,11-12,14-17H,10,13H2,1-3H3,(H2,30,37)(H,31,33)(H,35,41).
What are the key properties of 2-amino-N-[1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-3-[2-(1H-imidazol-5-yl)ethyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-3-[2-(1H-imidazol-5-yl)ethyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 561.61 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-3-[2-(1H-imidazol-5-yl)ethyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118003655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).