N-[4-chloro-2-[2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]azepane-1-carbonyl]phenyl]methanesulfonamide

C24H29ClN6O4S — CID 58029805

IUPACN-[4-chloro-2-[2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]azepane-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1cn2nc(C3CCCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(O)C1
InChIInChI=1S/C24H29ClN6O4S/c1-15-12-31-22(26-23(15)29-13-17(32)14-29)11-20(27-31)21-6-4-3-5-9-30(21)24(33)18-10-16(25)7-8-19(18)28-36(2,34)35/h7-8,10-12,17,21,28,32H,3-6,9,13-14H2,1-2H3
InChIKeyOOQUZQCMDWCQSO-UHFFFAOYSA-N
MW533.05 g/mol
LogP3.00
Rot. Bonds5

About N-[4-chloro-2-[2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]azepane-1-carbonyl]phenyl]methanesulfonamide

N-[4-chloro-2-[2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]azepane-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 58029805) has the molecular formula C24H29ClN6O4S and a molecular weight of 533.05 g/mol. Its IUPAC name is N-[4-chloro-2-[2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]azepane-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-[2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]azepane-1-carbonyl]phenyl]methanesulfonamide
PubChem CID58029805
Molecular FormulaC24H29ClN6O4S
Molecular Weight533.05 g/mol
Exact Mass532.17
IUPAC NameN-[4-chloro-2-[2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]azepane-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1cn2nc(C3CCCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(O)C1
InChIInChI=1S/C24H29ClN6O4S/c1-15-12-31-22(26-23(15)29-13-17(32)14-29)11-20(27-31)21-6-4-3-5-9-30(21)24(33)18-10-16(25)7-8-19(18)28-36(2,34)35/h7-8,10-12,17,21,28,32H,3-6,9,13-14H2,1-2H3
InChIKeyOOQUZQCMDWCQSO-UHFFFAOYSA-N
XLogP3.00
TPSA120.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.05
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]azepane-1-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of 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) is N-[4-chloro-2-[2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]azepane-1-carbonyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-chloro-2-[2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]azepane-1-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-chloro-2-[2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]azepane-1-carbonyl]phenyl]methanesulfonamide is Cc1cn2nc(C3CCCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(O)C1.
What is the InChIKey of N-[4-chloro-2-[2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]azepane-1-carbonyl]phenyl]methanesulfonamide?
The InChIKey is OOQUZQCMDWCQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O4S/c1-15-12-31-22(26-23(15)29-13-17(32)14-29)11-20(27-31)21-6-4-3-5-9-30(21)24(33)18-10-16(25)7-8-19(18)28-36(2,34)35/h7-8,10-12,17,21,28,32H,3-6,9,13-14H2,1-2H3.
What are the key properties of N-[4-chloro-2-[2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]azepane-1-carbonyl]phenyl]methanesulfonamide?
N-[4-chloro-2-[2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]azepane-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 533.05 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]azepane-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 58029805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).