2-amino-N-[(1R)-1-(7-ethynyl-1-phenyl-3H-indol-1-ium-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H21N6O+ — CID 140828158

IUPAC2-amino-N-[(1R)-1-(7-ethynyl-1-phenyl-3H-indol-1-ium-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC#Cc1cccc2c1[N+](c1ccccc1)=C([C@@H](C)NC(=O)c1c(N)nn3cccnc13)C2
InChIInChI=1S/C25H20N6O/c1-3-17-9-7-10-18-15-20(31(22(17)18)19-11-5-4-6-12-19)16(2)28-25(32)21-23(26)29-30-14-8-13-27-24(21)30/h1,4-14,16H,15H2,2H3,(H2-,26,28,29,32)/p+1/t16-/m1/s1
InChIKeyAWGJRHXZQCMQGN-MRXNPFEDSA-O
MW421.48 g/mol
LogP2.94
Rot. Bonds4

About 2-amino-N-[(1R)-1-(7-ethynyl-1-phenyl-3H-indol-1-ium-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1R)-1-(7-ethynyl-1-phenyl-3H-indol-1-ium-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140828158) has the molecular formula C25H21N6O+ and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-amino-N-[(1R)-1-(7-ethynyl-1-phenyl-3H-indol-1-ium-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1R)-1-(7-ethynyl-1-phenyl-3H-indol-1-ium-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID140828158
Molecular FormulaC25H21N6O+
Molecular Weight421.48 g/mol
Exact Mass421.18
IUPAC Name2-amino-N-[(1R)-1-(7-ethynyl-1-phenyl-3H-indol-1-ium-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC#Cc1cccc2c1[N+](c1ccccc1)=C([C@@H](C)NC(=O)c1c(N)nn3cccnc13)C2
InChIInChI=1S/C25H20N6O/c1-3-17-9-7-10-18-15-20(31(22(17)18)19-11-5-4-6-12-19)16(2)28-25(32)21-23(26)29-30-14-8-13-27-24(21)30/h1,4-14,16H,15H2,2H3,(H2-,26,28,29,32)/p+1/t16-/m1/s1
InChIKeyAWGJRHXZQCMQGN-MRXNPFEDSA-O
XLogP2.94
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1R)-1-(7-ethynyl-1-phenyl-3H-indol-1-ium-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1R)-1-(7-ethynyl-1-phenyl-3H-indol-1-ium-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140828158) is 2-amino-N-[(1R)-1-(7-ethynyl-1-phenyl-3H-indol-1-ium-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1R)-1-(7-ethynyl-1-phenyl-3H-indol-1-ium-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1R)-1-(7-ethynyl-1-phenyl-3H-indol-1-ium-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C#Cc1cccc2c1[N+](c1ccccc1)=C([C@@H](C)NC(=O)c1c(N)nn3cccnc13)C2.
What is the InChIKey of 2-amino-N-[(1R)-1-(7-ethynyl-1-phenyl-3H-indol-1-ium-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is AWGJRHXZQCMQGN-MRXNPFEDSA-O. The full InChI is InChI=1S/C25H20N6O/c1-3-17-9-7-10-18-15-20(31(22(17)18)19-11-5-4-6-12-19)16(2)28-25(32)21-23(26)29-30-14-8-13-27-24(21)30/h1,4-14,16H,15H2,2H3,(H2-,26,28,29,32)/p+1/t16-/m1/s1.
What are the key properties of 2-amino-N-[(1R)-1-(7-ethynyl-1-phenyl-3H-indol-1-ium-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[(1R)-1-(7-ethynyl-1-phenyl-3H-indol-1-ium-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 421.48 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1R)-1-(7-ethynyl-1-phenyl-3H-indol-1-ium-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 140828158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).