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

C26H30N6O4S — CID 155383508

IUPAC2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-propan-2-ylsulfonyl-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)S(=O)(=O)c1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C26H30N6O4S/c1-13(2)37(35,36)20-11-16(10-17-12-31(26(34)21(17)20)14(3)15-4-5-15)19-8-9-32-24(29-19)22(23(27)30-32)25(33)28-18-6-7-18/h8-11,13-15,18H,4-7,12H2,1-3H3,(H2,27,30)(H,28,33)/t14-/m0/s1
InChIKeySGRQFHRGTVOPPV-AWEZNQCLSA-N
MW522.63 g/mol
LogP2.81
Rot. Bonds7

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

2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-propan-2-ylsulfonyl-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155383508) has the molecular formula C26H30N6O4S and a molecular weight of 522.63 g/mol. Its IUPAC name is 2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-propan-2-ylsulfonyl-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-propan-2-ylsulfonyl-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID155383508
Molecular FormulaC26H30N6O4S
Molecular Weight522.63 g/mol
Exact Mass522.20
IUPAC Name2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-propan-2-ylsulfonyl-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)S(=O)(=O)c1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C26H30N6O4S/c1-13(2)37(35,36)20-11-16(10-17-12-31(26(34)21(17)20)14(3)15-4-5-15)19-8-9-32-24(29-19)22(23(27)30-32)25(33)28-18-6-7-18/h8-11,13-15,18H,4-7,12H2,1-3H3,(H2,27,30)(H,28,33)/t14-/m0/s1
InChIKeySGRQFHRGTVOPPV-AWEZNQCLSA-N
XLogP2.81
TPSA139.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 52.81
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]-1-oxo-7-propan-2-ylsulfonyl-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-propan-2-ylsulfonyl-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155383508) is 2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-propan-2-ylsulfonyl-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]-1-oxo-7-propan-2-ylsulfonyl-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-propan-2-ylsulfonyl-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)S(=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]-1-oxo-7-propan-2-ylsulfonyl-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is SGRQFHRGTVOPPV-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H30N6O4S/c1-13(2)37(35,36)20-11-16(10-17-12-31(26(34)21(17)20)14(3)15-4-5-15)19-8-9-32-24(29-19)22(23(27)30-32)25(33)28-18-6-7-18/h8-11,13-15,18H,4-7,12H2,1-3H3,(H2,27,30)(H,28,33)/t14-/m0/s1.
What are the key properties of 2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-propan-2-ylsulfonyl-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-propan-2-ylsulfonyl-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 522.63 g/mol, XLogP of 2.81, 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]-1-oxo-7-propan-2-ylsulfonyl-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155383508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).