2-amino-N-[(1S)-1-(3-phenyl-5-prop-1-ynyl-1-benzofuran-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H21N5O2 — CID 121259797

IUPAC2-amino-N-[(1S)-1-(3-phenyl-5-prop-1-ynyl-1-benzofuran-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC#Cc1ccc2oc([C@H](C)NC(=O)c3c(N)nn4cccnc34)c(-c3ccccc3)c2c1
InChIInChI=1S/C26H21N5O2/c1-3-8-17-11-12-20-19(15-17)21(18-9-5-4-6-10-18)23(33-20)16(2)29-26(32)22-24(27)30-31-14-7-13-28-25(22)31/h4-7,9-16H,1-2H3,(H2,27,30)(H,29,32)/t16-/m0/s1
InChIKeyXGPPLSQTHHIDDC-INIZCTEOSA-N
MW435.49 g/mol
LogP4.59
Rot. Bonds4

About 2-amino-N-[(1S)-1-(3-phenyl-5-prop-1-ynyl-1-benzofuran-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1S)-1-(3-phenyl-5-prop-1-ynyl-1-benzofuran-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 121259797) has the molecular formula C26H21N5O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-(3-phenyl-5-prop-1-ynyl-1-benzofuran-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-(3-phenyl-5-prop-1-ynyl-1-benzofuran-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID121259797
Molecular FormulaC26H21N5O2
Molecular Weight435.49 g/mol
Exact Mass435.17
IUPAC Name2-amino-N-[(1S)-1-(3-phenyl-5-prop-1-ynyl-1-benzofuran-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC#Cc1ccc2oc([C@H](C)NC(=O)c3c(N)nn4cccnc34)c(-c3ccccc3)c2c1
InChIInChI=1S/C26H21N5O2/c1-3-8-17-11-12-20-19(15-17)21(18-9-5-4-6-10-18)23(33-20)16(2)29-26(32)22-24(27)30-31-14-7-13-28-25(22)31/h4-7,9-16H,1-2H3,(H2,27,30)(H,29,32)/t16-/m0/s1
InChIKeyXGPPLSQTHHIDDC-INIZCTEOSA-N
XLogP4.59
TPSA98.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(1S)-1-(3-phenyl-5-prop-1-ynyl-1-benzofuran-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S)-1-(3-phenyl-5-prop-1-ynyl-1-benzofuran-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121259797) is 2-amino-N-[(1S)-1-(3-phenyl-5-prop-1-ynyl-1-benzofuran-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S)-1-(3-phenyl-5-prop-1-ynyl-1-benzofuran-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S)-1-(3-phenyl-5-prop-1-ynyl-1-benzofuran-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC#Cc1ccc2oc([C@H](C)NC(=O)c3c(N)nn4cccnc34)c(-c3ccccc3)c2c1.
What is the InChIKey of 2-amino-N-[(1S)-1-(3-phenyl-5-prop-1-ynyl-1-benzofuran-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is XGPPLSQTHHIDDC-INIZCTEOSA-N. The full InChI is InChI=1S/C26H21N5O2/c1-3-8-17-11-12-20-19(15-17)21(18-9-5-4-6-10-18)23(33-20)16(2)29-26(32)22-24(27)30-31-14-7-13-28-25(22)31/h4-7,9-16H,1-2H3,(H2,27,30)(H,29,32)/t16-/m0/s1.
What are the key properties of 2-amino-N-[(1S)-1-(3-phenyl-5-prop-1-ynyl-1-benzofuran-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[(1S)-1-(3-phenyl-5-prop-1-ynyl-1-benzofuran-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 435.49 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-(3-phenyl-5-prop-1-ynyl-1-benzofuran-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 121259797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).