2-(ethylsulfamoylamino)-N-[(1S)-1-[(2R,4S)-10-ethynyl-8-oxo-7-phenyl-7-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),5,9,11-tetraen-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H27N7O4S — CID 175740886

IUPAC2-(ethylsulfamoylamino)-N-[(1S)-1-[(2R,4S)-10-ethynyl-8-oxo-7-phenyl-7-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),5,9,11-tetraen-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC#Cc1ccc2c3c(c([C@H](C)NC(=O)c4c(NS(=O)(=O)NCC)nn5cccnc45)n(-c4ccccc4)c(=O)c13)[C@H]1C[C@@H]21
InChIInChI=1S/C31H27N7O4S/c1-4-18-12-13-20-21-16-22(21)25-24(20)23(18)31(40)38(19-10-7-6-8-11-19)27(25)17(3)34-30(39)26-28(36-43(41,42)33-5-2)35-37-15-9-14-32-29(26)37/h1,6-15,17,21-22,33H,5,16H2,2-3H3,(H,34,39)(H,35,36)/t17-,21-,22-/m0/s1
InChIKeyIEYJPUSPHVKBMS-HSQYWUDLSA-N
MW593.67 g/mol
LogP3.36
Rot. Bonds8

About 2-(ethylsulfamoylamino)-N-[(1S)-1-[(2R,4S)-10-ethynyl-8-oxo-7-phenyl-7-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),5,9,11-tetraen-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-(ethylsulfamoylamino)-N-[(1S)-1-[(2R,4S)-10-ethynyl-8-oxo-7-phenyl-7-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),5,9,11-tetraen-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 175740886) has the molecular formula C31H27N7O4S and a molecular weight of 593.67 g/mol. Its IUPAC name is 2-(ethylsulfamoylamino)-N-[(1S)-1-[(2R,4S)-10-ethynyl-8-oxo-7-phenyl-7-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),5,9,11-tetraen-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-(ethylsulfamoylamino)-N-[(1S)-1-[(2R,4S)-10-ethynyl-8-oxo-7-phenyl-7-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),5,9,11-tetraen-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID175740886
Molecular FormulaC31H27N7O4S
Molecular Weight593.67 g/mol
Exact Mass593.18
IUPAC Name2-(ethylsulfamoylamino)-N-[(1S)-1-[(2R,4S)-10-ethynyl-8-oxo-7-phenyl-7-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),5,9,11-tetraen-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC#Cc1ccc2c3c(c([C@H](C)NC(=O)c4c(NS(=O)(=O)NCC)nn5cccnc45)n(-c4ccccc4)c(=O)c13)[C@H]1C[C@@H]21
InChIInChI=1S/C31H27N7O4S/c1-4-18-12-13-20-21-16-22(21)25-24(20)23(18)31(40)38(19-10-7-6-8-11-19)27(25)17(3)34-30(39)26-28(36-43(41,42)33-5-2)35-37-15-9-14-32-29(26)37/h1,6-15,17,21-22,33H,5,16H2,2-3H3,(H,34,39)(H,35,36)/t17-,21-,22-/m0/s1
InChIKeyIEYJPUSPHVKBMS-HSQYWUDLSA-N
XLogP3.36
TPSA139.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.67
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(ethylsulfamoylamino)-N-[(1S)-1-[(2R,4S)-10-ethynyl-8-oxo-7-phenyl-7-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),5,9,11-tetraen-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

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N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 168899927
2-amino-N-[1-(5-ethynyl-4-oxo-3-phenylfuro[2,3-d]pyrimidin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 121259956
N-[(1S)-1-(5-ethynyl-3-methyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118031740
2-methyl-N-[1-[5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118032195
2-amino-N-[(1R)-1-(7-ethynyl-1-phenylindol-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 121259605
2-methyl-N-[(1R)-1-[9-[2-(1-methylpyrazol-4-yl)ethynyl]-3,7-dioxo-6-phenyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-5-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 149098280
2-amino-N-[(1S)-1-[5-(3-hydroxyprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
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CID 171358541
2-amino-N-[(1R)-1-(3-ethynyl-4-oxo-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 121259064
2-amino-N-[1-[4-bromo-1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfamoylamino)-N-[(1S)-1-[(2R,4S)-10-ethynyl-8-oxo-7-phenyl-7-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),5,9,11-tetraen-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-(ethylsulfamoylamino)-N-[(1S)-1-[(2R,4S)-10-ethynyl-8-oxo-7-phenyl-7-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),5,9,11-tetraen-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 175740886) is 2-(ethylsulfamoylamino)-N-[(1S)-1-[(2R,4S)-10-ethynyl-8-oxo-7-phenyl-7-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),5,9,11-tetraen-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-(ethylsulfamoylamino)-N-[(1S)-1-[(2R,4S)-10-ethynyl-8-oxo-7-phenyl-7-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),5,9,11-tetraen-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-(ethylsulfamoylamino)-N-[(1S)-1-[(2R,4S)-10-ethynyl-8-oxo-7-phenyl-7-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),5,9,11-tetraen-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C#Cc1ccc2c3c(c([C@H](C)NC(=O)c4c(NS(=O)(=O)NCC)nn5cccnc45)n(-c4ccccc4)c(=O)c13)[C@H]1C[C@@H]21.
What is the InChIKey of 2-(ethylsulfamoylamino)-N-[(1S)-1-[(2R,4S)-10-ethynyl-8-oxo-7-phenyl-7-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),5,9,11-tetraen-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is IEYJPUSPHVKBMS-HSQYWUDLSA-N. The full InChI is InChI=1S/C31H27N7O4S/c1-4-18-12-13-20-21-16-22(21)25-24(20)23(18)31(40)38(19-10-7-6-8-11-19)27(25)17(3)34-30(39)26-28(36-43(41,42)33-5-2)35-37-15-9-14-32-29(26)37/h1,6-15,17,21-22,33H,5,16H2,2-3H3,(H,34,39)(H,35,36)/t17-,21-,22-/m0/s1.
What are the key properties of 2-(ethylsulfamoylamino)-N-[(1S)-1-[(2R,4S)-10-ethynyl-8-oxo-7-phenyl-7-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),5,9,11-tetraen-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-(ethylsulfamoylamino)-N-[(1S)-1-[(2R,4S)-10-ethynyl-8-oxo-7-phenyl-7-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),5,9,11-tetraen-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 593.67 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfamoylamino)-N-[(1S)-1-[(2R,4S)-10-ethynyl-8-oxo-7-phenyl-7-azatetracyclo[7.3.1.02,4.05,13]trideca-1(13),5,9,11-tetraen-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 175740886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).