N-[2-[(2S)-2-[5-[(3S,4S)-3-amino-4-propylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide

C27H36ClN7O3S — CID 131996113

IUPACN-[2-[(2S)-2-[5-[(3S,4S)-3-amino-4-propylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
SMILESCCC[C@H]1CN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn3cc2C)C[C@H]1N
InChIInChI=1S/C27H36ClN7O3S/c1-4-7-18-15-33(16-21(18)29)26-17(2)14-35-25(30-26)13-23(31-35)24-8-5-6-11-34(24)27(36)20-12-19(28)9-10-22(20)32-39(3,37)38/h9-10,12-14,18,21,24,32H,4-8,11,15-16,29H2,1-3H3/t18-,21+,24-/m0/s1
InChIKeyGKSLYARHECCUEA-VNZMSGEBSA-N
MW574.15 g/mol
LogP3.99
Rot. Bonds7

About N-[2-[(2S)-2-[5-[(3S,4S)-3-amino-4-propylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide

N-[2-[(2S)-2-[5-[(3S,4S)-3-amino-4-propylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (PubChem CID 131996113) has the molecular formula C27H36ClN7O3S and a molecular weight of 574.15 g/mol. Its IUPAC name is N-[2-[(2S)-2-[5-[(3S,4S)-3-amino-4-propylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-[5-[(3S,4S)-3-amino-4-propylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
PubChem CID131996113
Molecular FormulaC27H36ClN7O3S
Molecular Weight574.15 g/mol
Exact Mass573.23
IUPAC NameN-[2-[(2S)-2-[5-[(3S,4S)-3-amino-4-propylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
SMILESCCC[C@H]1CN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn3cc2C)C[C@H]1N
InChIInChI=1S/C27H36ClN7O3S/c1-4-7-18-15-33(16-21(18)29)26-17(2)14-35-25(30-26)13-23(31-35)24-8-5-6-11-34(24)27(36)20-12-19(28)9-10-22(20)32-39(3,37)38/h9-10,12-14,18,21,24,32H,4-8,11,15-16,29H2,1-3H3/t18-,21+,24-/m0/s1
InChIKeyGKSLYARHECCUEA-VNZMSGEBSA-N
XLogP3.99
TPSA125.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.15
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 56597828
N-[4-chloro-2-[2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]azepane-1-carbonyl]phenyl]methanesulfonamide
CID 58029805
N-[2-[(2S)-2-[5-(azetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
CID 58029553
N-[4-chloro-2-[2-[5-(4-hydroxypiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 76668414
N-[4-chloro-2-[2-[5-[(3R)-3-methoxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 131996366
N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-oxoazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 158784219
N-[4-chloro-2-[(2S)-2-[5-[(3S,4R)-3-cyano-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58030272
N-[4-chloro-2-[(2S)-2-[5-[(3R)-3-ethynylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58029422
N-[4-chloro-2-[(2S)-2-[5-(3-cyanopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 130205183
N-[2-[(2S)-2-[5-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
CID 58029669
N-[2-[(2S,5S)-2-[5-(azetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]-5-methylpiperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N'-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]ethanimidamide;N-[4-chloro-2-[(2S,5S)-5-methyl-2-[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-(6-methyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 158580560
5-(3-aminopyrrolidin-1-yl)-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine
CID 139420417

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[5-[(3S,4S)-3-amino-4-propylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
The IUPAC name of N-[2-[(2S)-2-[5-[(3S,4S)-3-amino-4-propylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (CID 131996113) is N-[2-[(2S)-2-[5-[(3S,4S)-3-amino-4-propylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(2S)-2-[5-[(3S,4S)-3-amino-4-propylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
The canonical SMILES for N-[2-[(2S)-2-[5-[(3S,4S)-3-amino-4-propylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is CCC[C@H]1CN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn3cc2C)C[C@H]1N.
What is the InChIKey of N-[2-[(2S)-2-[5-[(3S,4S)-3-amino-4-propylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
The InChIKey is GKSLYARHECCUEA-VNZMSGEBSA-N. The full InChI is InChI=1S/C27H36ClN7O3S/c1-4-7-18-15-33(16-21(18)29)26-17(2)14-35-25(30-26)13-23(31-35)24-8-5-6-11-34(24)27(36)20-12-19(28)9-10-22(20)32-39(3,37)38/h9-10,12-14,18,21,24,32H,4-8,11,15-16,29H2,1-3H3/t18-,21+,24-/m0/s1.
What are the key properties of N-[2-[(2S)-2-[5-[(3S,4S)-3-amino-4-propylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
N-[2-[(2S)-2-[5-[(3S,4S)-3-amino-4-propylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide has a molecular weight of 574.15 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-[5-[(3S,4S)-3-amino-4-propylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is sourced from PubChem (CID 131996113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).