2-methyl-N-[(1S)-1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H23N5O3S — CID 130230511

IUPAC2-methyl-N-[(1S)-1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ncsc1C#Cc1cccc2oc([C@H](C)NC(=O)c3c(C)nn4cccnc34)c(-c3ccccc3)c(=O)c12
InChIInChI=1S/C31H23N5O3S/c1-18-24(40-17-33-18)14-13-22-11-7-12-23-26(22)28(37)27(21-9-5-4-6-10-21)29(39-23)20(3)34-31(38)25-19(2)35-36-16-8-15-32-30(25)36/h4-12,15-17,20H,1-3H3,(H,34,38)/t20-/m0/s1
InChIKeyYTBMTJLWUDSLEU-FQEVSTJZSA-N
MW545.62 g/mol
LogP5.47
Rot. Bonds4

About 2-methyl-N-[(1S)-1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-methyl-N-[(1S)-1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 130230511) has the molecular formula C31H23N5O3S and a molecular weight of 545.62 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(1S)-1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID130230511
Molecular FormulaC31H23N5O3S
Molecular Weight545.62 g/mol
Exact Mass545.15
IUPAC Name2-methyl-N-[(1S)-1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ncsc1C#Cc1cccc2oc([C@H](C)NC(=O)c3c(C)nn4cccnc34)c(-c3ccccc3)c(=O)c12
InChIInChI=1S/C31H23N5O3S/c1-18-24(40-17-33-18)14-13-22-11-7-12-23-26(22)28(37)27(21-9-5-4-6-10-21)29(39-23)20(3)34-31(38)25-19(2)35-36-16-8-15-32-30(25)36/h4-12,15-17,20H,1-3H3,(H,34,38)/t20-/m0/s1
InChIKeyYTBMTJLWUDSLEU-FQEVSTJZSA-N
XLogP5.47
TPSA102.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.62
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methyl-N-[(1S)-1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-methyl-N-[(1S)-1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 130230511) is 2-methyl-N-[(1S)-1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[(1S)-1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-methyl-N-[(1S)-1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ncsc1C#Cc1cccc2oc([C@H](C)NC(=O)c3c(C)nn4cccnc34)c(-c3ccccc3)c(=O)c12.
What is the InChIKey of 2-methyl-N-[(1S)-1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is YTBMTJLWUDSLEU-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H23N5O3S/c1-18-24(40-17-33-18)14-13-22-11-7-12-23-26(22)28(37)27(21-9-5-4-6-10-21)29(39-23)20(3)34-31(38)25-19(2)35-36-16-8-15-32-30(25)36/h4-12,15-17,20H,1-3H3,(H,34,38)/t20-/m0/s1.
What are the key properties of 2-methyl-N-[(1S)-1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-methyl-N-[(1S)-1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 545.62 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1S)-1-[5-[2-(4-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 130230511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).