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

C22H27N5O4S — CID 58029772

IUPACN-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]-N-methylmethanesulfonamide
SMILESCc1nc2cc([C@@H]3CCCCN3C(=O)c3ccccc3N(C)S(C)(=O)=O)[nH]n2c(=O)c1C
InChIInChI=1S/C22H27N5O4S/c1-14-15(2)23-20-13-17(24-27(20)21(14)28)19-11-7-8-12-26(19)22(29)16-9-5-6-10-18(16)25(3)32(4,30)31/h5-6,9-10,13,19,24H,7-8,11-12H2,1-4H3/t19-/m0/s1
InChIKeyPSSMLNMJEXZHFX-IBGZPJMESA-N
MW457.56 g/mol
LogP2.40
Rot. Bonds4

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

N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]-N-methylmethanesulfonamide (PubChem CID 58029772) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]-N-methylmethanesulfonamide
PubChem CID58029772
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC NameN-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]-N-methylmethanesulfonamide
SMILESCc1nc2cc([C@@H]3CCCCN3C(=O)c3ccccc3N(C)S(C)(=O)=O)[nH]n2c(=O)c1C
InChIInChI=1S/C22H27N5O4S/c1-14-15(2)23-20-13-17(24-27(20)21(14)28)19-11-7-8-12-26(19)22(29)16-9-5-6-10-18(16)25(3)32(4,30)31/h5-6,9-10,13,19,24H,7-8,11-12H2,1-4H3/t19-/m0/s1
InChIKeyPSSMLNMJEXZHFX-IBGZPJMESA-N
XLogP2.40
TPSA107.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]-N-methylmethanesulfonamide (CID 58029772) is N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]-N-methylmethanesulfonamide is Cc1nc2cc([C@@H]3CCCCN3C(=O)c3ccccc3N(C)S(C)(=O)=O)[nH]n2c(=O)c1C.
What is the InChIKey of N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]-N-methylmethanesulfonamide?
The InChIKey is PSSMLNMJEXZHFX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-14-15(2)23-20-13-17(24-27(20)21(14)28)19-11-7-8-12-26(19)22(29)16-9-5-6-10-18(16)25(3)32(4,30)31/h5-6,9-10,13,19,24H,7-8,11-12H2,1-4H3/t19-/m0/s1.
What are the key properties of N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]-N-methylmethanesulfonamide?
N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 457.56 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 58029772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).