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

C27H30N6O4S — CID 155384020

IUPAC2-amino-5-[7-cyclobutylsulfonyl-2-[(1S)-1-cyclopropylethyl]-1-oxo-3H-isoindol-5-yl]-N-cyclopropylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(S(=O)(=O)C3CCC3)c2C1=O
InChIInChI=1S/C27H30N6O4S/c1-14(15-5-6-15)32-13-17-11-16(12-21(22(17)27(32)35)38(36,37)19-3-2-4-19)20-9-10-33-25(30-20)23(24(28)31-33)26(34)29-18-7-8-18/h9-12,14-15,18-19H,2-8,13H2,1H3,(H2,28,31)(H,29,34)/t14-/m0/s1
InChIKeyJCVPRCJMVAWOBT-AWEZNQCLSA-N
MW534.64 g/mol
LogP2.95
Rot. Bonds7

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

2-amino-5-[7-cyclobutylsulfonyl-2-[(1S)-1-cyclopropylethyl]-1-oxo-3H-isoindol-5-yl]-N-cyclopropylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155384020) has the molecular formula C27H30N6O4S and a molecular weight of 534.64 g/mol. Its IUPAC name is 2-amino-5-[7-cyclobutylsulfonyl-2-[(1S)-1-cyclopropylethyl]-1-oxo-3H-isoindol-5-yl]-N-cyclopropylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-[7-cyclobutylsulfonyl-2-[(1S)-1-cyclopropylethyl]-1-oxo-3H-isoindol-5-yl]-N-cyclopropylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID155384020
Molecular FormulaC27H30N6O4S
Molecular Weight534.64 g/mol
Exact Mass534.20
IUPAC Name2-amino-5-[7-cyclobutylsulfonyl-2-[(1S)-1-cyclopropylethyl]-1-oxo-3H-isoindol-5-yl]-N-cyclopropylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(S(=O)(=O)C3CCC3)c2C1=O
InChIInChI=1S/C27H30N6O4S/c1-14(15-5-6-15)32-13-17-11-16(12-21(22(17)27(32)35)38(36,37)19-3-2-4-19)20-9-10-33-25(30-20)23(24(28)31-33)26(34)29-18-7-8-18/h9-12,14-15,18-19H,2-8,13H2,1H3,(H2,28,31)(H,29,34)/t14-/m0/s1
InChIKeyJCVPRCJMVAWOBT-AWEZNQCLSA-N
XLogP2.95
TPSA139.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[7-cyclobutylsulfonyl-2-[(1S)-1-cyclopropylethyl]-1-oxo-3H-isoindol-5-yl]-N-cyclopropylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-5-[7-cyclobutylsulfonyl-2-[(1S)-1-cyclopropylethyl]-1-oxo-3H-isoindol-5-yl]-N-cyclopropylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155384020) is 2-amino-5-[7-cyclobutylsulfonyl-2-[(1S)-1-cyclopropylethyl]-1-oxo-3H-isoindol-5-yl]-N-cyclopropylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-5-[7-cyclobutylsulfonyl-2-[(1S)-1-cyclopropylethyl]-1-oxo-3H-isoindol-5-yl]-N-cyclopropylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-5-[7-cyclobutylsulfonyl-2-[(1S)-1-cyclopropylethyl]-1-oxo-3H-isoindol-5-yl]-N-cyclopropylpyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(S(=O)(=O)C3CCC3)c2C1=O.
What is the InChIKey of 2-amino-5-[7-cyclobutylsulfonyl-2-[(1S)-1-cyclopropylethyl]-1-oxo-3H-isoindol-5-yl]-N-cyclopropylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JCVPRCJMVAWOBT-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H30N6O4S/c1-14(15-5-6-15)32-13-17-11-16(12-21(22(17)27(32)35)38(36,37)19-3-2-4-19)20-9-10-33-25(30-20)23(24(28)31-33)26(34)29-18-7-8-18/h9-12,14-15,18-19H,2-8,13H2,1H3,(H2,28,31)(H,29,34)/t14-/m0/s1.
What are the key properties of 2-amino-5-[7-cyclobutylsulfonyl-2-[(1S)-1-cyclopropylethyl]-1-oxo-3H-isoindol-5-yl]-N-cyclopropylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-5-[7-cyclobutylsulfonyl-2-[(1S)-1-cyclopropylethyl]-1-oxo-3H-isoindol-5-yl]-N-cyclopropylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 534.64 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[7-cyclobutylsulfonyl-2-[(1S)-1-cyclopropylethyl]-1-oxo-3H-isoindol-5-yl]-N-cyclopropylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155384020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).