N-[4-chloro-2-[(2S)-2-[7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methyl-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

C30H40ClN7O4S — CID 58029845

IUPACN-[4-chloro-2-[(2S)-2-[7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methyl-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1c(N2CC(C)C2)nc2cc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)nn2c1N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C30H40ClN7O4S/c1-18-14-35(15-18)28-21(4)29(36-16-19(2)42-20(3)17-36)38-27(32-28)13-25(33-38)26-8-6-7-11-37(26)30(39)23-12-22(31)9-10-24(23)34-43(5,40)41/h9-10,12-13,18-20,26,34H,6-8,11,14-17H2,1-5H3/t19-,20+,26-/m0/s1
InChIKeyNSILKXMCOFICLL-UNVFRBQDSA-N
MW630.22 g/mol
LogP4.50
Rot. Bonds6

About N-[4-chloro-2-[(2S)-2-[7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methyl-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[4-chloro-2-[(2S)-2-[7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methyl-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 58029845) has the molecular formula C30H40ClN7O4S and a molecular weight of 630.22 g/mol. Its IUPAC name is N-[4-chloro-2-[(2S)-2-[7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methyl-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(2S)-2-[7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methyl-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
PubChem CID58029845
Molecular FormulaC30H40ClN7O4S
Molecular Weight630.22 g/mol
Exact Mass629.26
IUPAC NameN-[4-chloro-2-[(2S)-2-[7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methyl-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1c(N2CC(C)C2)nc2cc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)nn2c1N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C30H40ClN7O4S/c1-18-14-35(15-18)28-21(4)29(36-16-19(2)42-20(3)17-36)38-27(32-28)13-25(33-38)26-8-6-7-11-37(26)30(39)23-12-22(31)9-10-24(23)34-43(5,40)41/h9-10,12-13,18-20,26,34H,6-8,11,14-17H2,1-5H3/t19-,20+,26-/m0/s1
InChIKeyNSILKXMCOFICLL-UNVFRBQDSA-N
XLogP4.50
TPSA112.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.22
LogP ≤ 54.50
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-[7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methyl-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-chloro-2-[(2S)-2-[7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methyl-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 58029845) is N-[4-chloro-2-[(2S)-2-[7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methyl-5-(3-methylazetidin-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-[7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methyl-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-chloro-2-[(2S)-2-[7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methyl-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is Cc1c(N2CC(C)C2)nc2cc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)nn2c1N1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of N-[4-chloro-2-[(2S)-2-[7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methyl-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The InChIKey is NSILKXMCOFICLL-UNVFRBQDSA-N. The full InChI is InChI=1S/C30H40ClN7O4S/c1-18-14-35(15-18)28-21(4)29(36-16-19(2)42-20(3)17-36)38-27(32-28)13-25(33-38)26-8-6-7-11-37(26)30(39)23-12-22(31)9-10-24(23)34-43(5,40)41/h9-10,12-13,18-20,26,34H,6-8,11,14-17H2,1-5H3/t19-,20+,26-/m0/s1.
What are the key properties of N-[4-chloro-2-[(2S)-2-[7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methyl-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
N-[4-chloro-2-[(2S)-2-[7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methyl-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 630.22 g/mol, XLogP of 4.50, 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-[7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methyl-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 58029845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).