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

C27H21N5O3 — CID 121259779

IUPAC2-amino-N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylchromen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC#Cc1cccc2oc([C@H](C)NC(=O)c3c(N)nn4cccnc34)c(-c3ccccc3)c(=O)c12
InChIInChI=1S/C27H21N5O3/c1-3-9-17-12-7-13-19-20(17)23(33)21(18-10-5-4-6-11-18)24(35-19)16(2)30-27(34)22-25(28)31-32-15-8-14-29-26(22)32/h4-8,10-16H,1-2H3,(H2,28,31)(H,30,34)/t16-/m0/s1
InChIKeyCGNRIGWNFSRLRG-INIZCTEOSA-N
MW463.50 g/mol
LogP3.95
Rot. Bonds4

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

2-amino-N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylchromen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 121259779) has the molecular formula C27H21N5O3 and a molecular weight of 463.50 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylchromen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylchromen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID121259779
Molecular FormulaC27H21N5O3
Molecular Weight463.50 g/mol
Exact Mass463.16
IUPAC Name2-amino-N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylchromen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC#Cc1cccc2oc([C@H](C)NC(=O)c3c(N)nn4cccnc34)c(-c3ccccc3)c(=O)c12
InChIInChI=1S/C27H21N5O3/c1-3-9-17-12-7-13-19-20(17)23(33)21(18-10-5-4-6-11-18)24(35-19)16(2)30-27(34)22-25(28)31-32-15-8-14-29-26(22)32/h4-8,10-16H,1-2H3,(H2,28,31)(H,30,34)/t16-/m0/s1
InChIKeyCGNRIGWNFSRLRG-INIZCTEOSA-N
XLogP3.95
TPSA115.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-oxo-3-phenyl-5-prop-1-ynylchromen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylchromen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121259779) is 2-amino-N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylchromen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylchromen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylchromen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC#Cc1cccc2oc([C@H](C)NC(=O)c3c(N)nn4cccnc34)c(-c3ccccc3)c(=O)c12.
What is the InChIKey of 2-amino-N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylchromen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is CGNRIGWNFSRLRG-INIZCTEOSA-N. The full InChI is InChI=1S/C27H21N5O3/c1-3-9-17-12-7-13-19-20(17)23(33)21(18-10-5-4-6-11-18)24(35-19)16(2)30-27(34)22-25(28)31-32-15-8-14-29-26(22)32/h4-8,10-16H,1-2H3,(H2,28,31)(H,30,34)/t16-/m0/s1.
What are the key properties of 2-amino-N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylchromen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylchromen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 463.50 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylchromen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 121259779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).