2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-7-ethylsulfonyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H28N6O4S — CID 155383842

IUPAC2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-7-ethylsulfonyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCS(=O)(=O)c1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C25H28N6O4S/c1-3-36(34,35)19-11-15(10-16-12-30(25(33)20(16)19)13(2)14-4-5-14)18-8-9-31-23(28-18)21(22(26)29-31)24(32)27-17-6-7-17/h8-11,13-14,17H,3-7,12H2,1-2H3,(H2,26,29)(H,27,32)/t13-/m0/s1
InChIKeyWSLSYHQEXCFTLS-ZDUSSCGKSA-N
MW508.60 g/mol
LogP2.42
Rot. Bonds7

About 2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-7-ethylsulfonyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-7-ethylsulfonyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155383842) has the molecular formula C25H28N6O4S and a molecular weight of 508.60 g/mol. Its IUPAC name is 2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-7-ethylsulfonyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-7-ethylsulfonyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID155383842
Molecular FormulaC25H28N6O4S
Molecular Weight508.60 g/mol
Exact Mass508.19
IUPAC Name2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-7-ethylsulfonyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCS(=O)(=O)c1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C25H28N6O4S/c1-3-36(34,35)19-11-15(10-16-12-30(25(33)20(16)19)13(2)14-4-5-14)18-8-9-31-23(28-18)21(22(26)29-31)24(32)27-17-6-7-17/h8-11,13-14,17H,3-7,12H2,1-2H3,(H2,26,29)(H,27,32)/t13-/m0/s1
InChIKeyWSLSYHQEXCFTLS-ZDUSSCGKSA-N
XLogP2.42
TPSA139.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-7-ethylsulfonyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-7-ethylsulfonyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155383842) is 2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-7-ethylsulfonyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-7-ethylsulfonyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-7-ethylsulfonyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCS(=O)(=O)c1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2.
What is the InChIKey of 2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-7-ethylsulfonyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is WSLSYHQEXCFTLS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H28N6O4S/c1-3-36(34,35)19-11-15(10-16-12-30(25(33)20(16)19)13(2)14-4-5-14)18-8-9-31-23(28-18)21(22(26)29-31)24(32)27-17-6-7-17/h8-11,13-14,17H,3-7,12H2,1-2H3,(H2,26,29)(H,27,32)/t13-/m0/s1.
What are the key properties of 2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-7-ethylsulfonyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-7-ethylsulfonyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 508.60 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-7-ethylsulfonyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155383842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).