N-[4-bromo-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide

C21H24BrN5O4S — CID 58029776

IUPACN-[4-bromo-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1nc2cc([C@@H]3CCCCN3C(=O)c3cc(Br)ccc3NS(C)(=O)=O)[nH]n2c(=O)c1C
InChIInChI=1S/C21H24BrN5O4S/c1-12-13(2)23-19-11-17(24-27(19)20(12)28)18-6-4-5-9-26(18)21(29)15-10-14(22)7-8-16(15)25-32(3,30)31/h7-8,10-11,18,24-25H,4-6,9H2,1-3H3/t18-/m0/s1
InChIKeyUXERGOOCFJPFEM-SFHVURJKSA-N
MW522.43 g/mol
LogP3.14
Rot. Bonds4

About N-[4-bromo-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[4-bromo-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 58029776) has the molecular formula C21H24BrN5O4S and a molecular weight of 522.43 g/mol. Its IUPAC name is N-[4-bromo-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-bromo-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
PubChem CID58029776
Molecular FormulaC21H24BrN5O4S
Molecular Weight522.43 g/mol
Exact Mass521.07
IUPAC NameN-[4-bromo-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1nc2cc([C@@H]3CCCCN3C(=O)c3cc(Br)ccc3NS(C)(=O)=O)[nH]n2c(=O)c1C
InChIInChI=1S/C21H24BrN5O4S/c1-12-13(2)23-19-11-17(24-27(19)20(12)28)18-6-4-5-9-26(18)21(29)15-10-14(22)7-8-16(15)25-32(3,30)31/h7-8,10-11,18,24-25H,4-6,9H2,1-3H3/t18-/m0/s1
InChIKeyUXERGOOCFJPFEM-SFHVURJKSA-N
XLogP3.14
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-bromo-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 58029776) is N-[4-bromo-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-bromo-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-bromo-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide is Cc1nc2cc([C@@H]3CCCCN3C(=O)c3cc(Br)ccc3NS(C)(=O)=O)[nH]n2c(=O)c1C.
What is the InChIKey of N-[4-bromo-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?
The InChIKey is UXERGOOCFJPFEM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24BrN5O4S/c1-12-13(2)23-19-11-17(24-27(19)20(12)28)18-6-4-5-9-26(18)21(29)15-10-14(22)7-8-16(15)25-32(3,30)31/h7-8,10-11,18,24-25H,4-6,9H2,1-3H3/t18-/m0/s1.
What are the key properties of N-[4-bromo-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?
N-[4-bromo-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 522.43 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 58029776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).