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

C26H31N7O5S — CID 155384201

IUPAC2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(methanesulfonamido)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O
InChIInChI=1S/C26H31N7O5S/c1-13(14-3-4-14)32-11-17-9-16(10-19(21(17)26(32)36)31-39(2,37)38)18-7-8-33-24(28-18)22(23(27)30-33)25(35)29-20(12-34)15-5-6-15/h7-10,13-15,20,31,34H,3-6,11-12H2,1-2H3,(H2,27,30)(H,29,35)/t13-,20-/m0/s1
InChIKeyGDDSKZQKRFOXKP-RBZFPXEDSA-N
MW553.65 g/mol
LogP1.61
Rot. Bonds9

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

2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(methanesulfonamido)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155384201) has the molecular formula C26H31N7O5S and a molecular weight of 553.65 g/mol. Its IUPAC name is 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(methanesulfonamido)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(methanesulfonamido)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID155384201
Molecular FormulaC26H31N7O5S
Molecular Weight553.65 g/mol
Exact Mass553.21
IUPAC Name2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(methanesulfonamido)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O
InChIInChI=1S/C26H31N7O5S/c1-13(14-3-4-14)32-11-17-9-16(10-19(21(17)26(32)36)31-39(2,37)38)18-7-8-33-24(28-18)22(23(27)30-33)25(35)29-20(12-34)15-5-6-15/h7-10,13-15,20,31,34H,3-6,11-12H2,1-2H3,(H2,27,30)(H,29,35)/t13-,20-/m0/s1
InChIKeyGDDSKZQKRFOXKP-RBZFPXEDSA-N
XLogP1.61
TPSA172.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.65
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(methanesulfonamido)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(methanesulfonamido)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155384201) is 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(methanesulfonamido)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(methanesulfonamido)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(methanesulfonamido)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O.
What is the InChIKey of 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(methanesulfonamido)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is GDDSKZQKRFOXKP-RBZFPXEDSA-N. The full InChI is InChI=1S/C26H31N7O5S/c1-13(14-3-4-14)32-11-17-9-16(10-19(21(17)26(32)36)31-39(2,37)38)18-7-8-33-24(28-18)22(23(27)30-33)25(35)29-20(12-34)15-5-6-15/h7-10,13-15,20,31,34H,3-6,11-12H2,1-2H3,(H2,27,30)(H,29,35)/t13-,20-/m0/s1.
What are the key properties of 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(methanesulfonamido)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(methanesulfonamido)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 553.65 g/mol, XLogP of 1.61, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(methanesulfonamido)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155384201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).