N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide

C28H36ClN7O4S — CID 56598638

IUPACN-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
SMILESC[C@@H]1CN(c2cc(N3CCC3)nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn23)C[C@H](C)O1
InChIInChI=1S/C28H36ClN7O4S/c1-18-16-34(17-19(2)40-18)27-15-25(33-10-6-11-33)30-26-14-23(31-36(26)27)24-7-4-5-12-35(24)28(37)21-13-20(29)8-9-22(21)32-41(3,38)39/h8-9,13-15,18-19,24,32H,4-7,10-12,16-17H2,1-3H3/t18-,19+,24-/m0/s1
InChIKeyYRNOYTHOLYJNFV-GLDPYIMESA-N
MW602.16 g/mol
LogP3.95
Rot. Bonds6

About N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide

N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (PubChem CID 56598638) has the molecular formula C28H36ClN7O4S and a molecular weight of 602.16 g/mol. Its IUPAC name is N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
PubChem CID56598638
Molecular FormulaC28H36ClN7O4S
Molecular Weight602.16 g/mol
Exact Mass601.22
IUPAC NameN-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
SMILESC[C@@H]1CN(c2cc(N3CCC3)nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn23)C[C@H](C)O1
InChIInChI=1S/C28H36ClN7O4S/c1-18-16-34(17-19(2)40-18)27-15-25(33-10-6-11-33)30-26-14-23(31-36(26)27)24-7-4-5-12-35(24)28(37)21-13-20(29)8-9-22(21)32-41(3,38)39/h8-9,13-15,18-19,24,32H,4-7,10-12,16-17H2,1-3H3/t18-,19+,24-/m0/s1
InChIKeyYRNOYTHOLYJNFV-GLDPYIMESA-N
XLogP3.95
TPSA112.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.16
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
The IUPAC name of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (CID 56598638) is N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
The canonical SMILES for N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is C[C@@H]1CN(c2cc(N3CCC3)nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn23)C[C@H](C)O1.
What is the InChIKey of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
The InChIKey is YRNOYTHOLYJNFV-GLDPYIMESA-N. The full InChI is InChI=1S/C28H36ClN7O4S/c1-18-16-34(17-19(2)40-18)27-15-25(33-10-6-11-33)30-26-14-23(31-36(26)27)24-7-4-5-12-35(24)28(37)21-13-20(29)8-9-22(21)32-41(3,38)39/h8-9,13-15,18-19,24,32H,4-7,10-12,16-17H2,1-3H3/t18-,19+,24-/m0/s1.
What are the key properties of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide has a molecular weight of 602.16 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is sourced from PubChem (CID 56598638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).