[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2,3-dimethylbutanoate

C29H37ClN6O5S — CID 58030005

IUPAC[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2,3-dimethylbutanoate
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(OC(=O)[C@@H](C)C(C)C)C1
InChIInChI=1S/C29H37ClN6O5S/c1-17(2)19(4)29(38)41-21-15-34(16-21)27-18(3)14-36-26(31-27)13-24(32-36)25-8-6-7-11-35(25)28(37)22-12-20(30)9-10-23(22)33-42(5,39)40/h9-10,12-14,17,19,21,25,33H,6-8,11,15-16H2,1-5H3/t19-,25-/m0/s1
InChIKeyPINQDACZXRJCFX-DFBJGRDBSA-N
MW617.17 g/mol
LogP4.45
Rot. Bonds8

About [1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2,3-dimethylbutanoate

[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2,3-dimethylbutanoate (PubChem CID 58030005) has the molecular formula C29H37ClN6O5S and a molecular weight of 617.17 g/mol. Its IUPAC name is [1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2,3-dimethylbutanoate.

Molecular Properties

Compound Name[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2,3-dimethylbutanoate
PubChem CID58030005
Molecular FormulaC29H37ClN6O5S
Molecular Weight617.17 g/mol
Exact Mass616.22
IUPAC Name[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2,3-dimethylbutanoate
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(OC(=O)[C@@H](C)C(C)C)C1
InChIInChI=1S/C29H37ClN6O5S/c1-17(2)19(4)29(38)41-21-15-34(16-21)27-18(3)14-36-26(31-27)13-24(32-36)25-8-6-7-11-35(25)28(37)22-12-20(30)9-10-23(22)33-42(5,39)40/h9-10,12-14,17,19,21,25,33H,6-8,11,15-16H2,1-5H3/t19-,25-/m0/s1
InChIKeyPINQDACZXRJCFX-DFBJGRDBSA-N
XLogP4.45
TPSA126.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.17
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2,3-dimethylbutanoate?
The IUPAC name of [1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2,3-dimethylbutanoate (CID 58030005) is [1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2,3-dimethylbutanoate.
What is the SMILES notation for [1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2,3-dimethylbutanoate?
The canonical SMILES for [1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2,3-dimethylbutanoate is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(OC(=O)[C@@H](C)C(C)C)C1.
What is the InChIKey of [1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2,3-dimethylbutanoate?
The InChIKey is PINQDACZXRJCFX-DFBJGRDBSA-N. The full InChI is InChI=1S/C29H37ClN6O5S/c1-17(2)19(4)29(38)41-21-15-34(16-21)27-18(3)14-36-26(31-27)13-24(32-36)25-8-6-7-11-35(25)28(37)22-12-20(30)9-10-23(22)33-42(5,39)40/h9-10,12-14,17,19,21,25,33H,6-8,11,15-16H2,1-5H3/t19-,25-/m0/s1.
What are the key properties of [1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2,3-dimethylbutanoate?
[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2,3-dimethylbutanoate has a molecular weight of 617.17 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2,3-dimethylbutanoate is sourced from PubChem (CID 58030005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).