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

C27H34ClN7O4S — CID 56598101

IUPACN-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CCC(O)CC3)n2n1
InChIInChI=1S/C27H34ClN7O4S/c1-40(38,39)31-21-7-6-18(28)15-20(21)27(37)34-12-3-2-5-23(34)22-16-25-29-24(32-10-4-11-32)17-26(35(25)30-22)33-13-8-19(36)9-14-33/h6-7,15-17,19,23,31,36H,2-5,8-14H2,1H3/t23-/m0/s1
InChIKeyCGDIFADSPAXOAT-QHCPKHFHSA-N
MW588.13 g/mol
LogP3.29
Rot. Bonds6

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

N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (PubChem CID 56598101) has the molecular formula C27H34ClN7O4S and a molecular weight of 588.13 g/mol. Its IUPAC name is N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-hydroxypiperidin-1-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-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
PubChem CID56598101
Molecular FormulaC27H34ClN7O4S
Molecular Weight588.13 g/mol
Exact Mass587.21
IUPAC NameN-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CCC(O)CC3)n2n1
InChIInChI=1S/C27H34ClN7O4S/c1-40(38,39)31-21-7-6-18(28)15-20(21)27(37)34-12-3-2-5-23(34)22-16-25-29-24(32-10-4-11-32)17-26(35(25)30-22)33-13-8-19(36)9-14-33/h6-7,15-17,19,23,31,36H,2-5,8-14H2,1H3/t23-/m0/s1
InChIKeyCGDIFADSPAXOAT-QHCPKHFHSA-N
XLogP3.29
TPSA123.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.13
LogP ≤ 53.29
H-Bond Donors ≤ 52
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-(4-hydroxypiperidin-1-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-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (CID 56598101) is N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-hydroxypiperidin-1-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-(4-hydroxypiperidin-1-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-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CCC(O)CC3)n2n1.
What is the InChIKey of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
The InChIKey is CGDIFADSPAXOAT-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H34ClN7O4S/c1-40(38,39)31-21-7-6-18(28)15-20(21)27(37)34-12-3-2-5-23(34)22-16-25-29-24(32-10-4-11-32)17-26(35(25)30-22)33-13-8-19(36)9-14-33/h6-7,15-17,19,23,31,36H,2-5,8-14H2,1H3/t23-/m0/s1.
What are the key properties of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide has a molecular weight of 588.13 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 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-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is sourced from PubChem (CID 56598101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).