N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-pyrimidin-2-ylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

C28H31ClN8O3S — CID 56599169

IUPACN-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-pyrimidin-2-ylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(c2ncccn2)C1
InChIInChI=1S/C28H31ClN8O3S/c1-18-16-37-25(32-27(18)35-13-9-19(17-35)26-30-10-5-11-31-26)15-23(33-37)24-6-3-4-12-36(24)28(38)21-14-20(29)7-8-22(21)34-41(2,39)40/h5,7-8,10-11,14-16,19,24,34H,3-4,6,9,12-13,17H2,1-2H3/t19?,24-/m0/s1
InChIKeyWSEARDCWIRVTKU-WIIYFNMSSA-N
MW595.13 g/mol
LogP4.21
Rot. Bonds6

About N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-pyrimidin-2-ylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-pyrimidin-2-ylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 56599169) has the molecular formula C28H31ClN8O3S and a molecular weight of 595.13 g/mol. Its IUPAC name is N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-pyrimidin-2-ylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-pyrimidin-2-ylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
PubChem CID56599169
Molecular FormulaC28H31ClN8O3S
Molecular Weight595.13 g/mol
Exact Mass594.19
IUPAC NameN-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-pyrimidin-2-ylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(c2ncccn2)C1
InChIInChI=1S/C28H31ClN8O3S/c1-18-16-37-25(32-27(18)35-13-9-19(17-35)26-30-10-5-11-31-26)15-23(33-37)24-6-3-4-12-36(24)28(38)21-14-20(29)7-8-22(21)34-41(2,39)40/h5,7-8,10-11,14-16,19,24,34H,3-4,6,9,12-13,17H2,1-2H3/t19?,24-/m0/s1
InChIKeyWSEARDCWIRVTKU-WIIYFNMSSA-N
XLogP4.21
TPSA125.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.13
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-pyrimidin-2-ylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-pyrimidin-2-ylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 56599169) is N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-pyrimidin-2-ylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-pyrimidin-2-ylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-pyrimidin-2-ylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(c2ncccn2)C1.
What is the InChIKey of N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-pyrimidin-2-ylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The InChIKey is WSEARDCWIRVTKU-WIIYFNMSSA-N. The full InChI is InChI=1S/C28H31ClN8O3S/c1-18-16-37-25(32-27(18)35-13-9-19(17-35)26-30-10-5-11-31-26)15-23(33-37)24-6-3-4-12-36(24)28(38)21-14-20(29)7-8-22(21)34-41(2,39)40/h5,7-8,10-11,14-16,19,24,34H,3-4,6,9,12-13,17H2,1-2H3/t19?,24-/m0/s1.
What are the key properties of N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-pyrimidin-2-ylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-pyrimidin-2-ylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 595.13 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-pyrimidin-2-ylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 56599169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).