N-[4-chloro-2-[(2S)-2-[5-[3-(hydroxymethyl)azetidin-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfinamide

C27H34ClN7O4S — CID 139420471

IUPACN-[4-chloro-2-[(2S)-2-[5-[3-(hydroxymethyl)azetidin-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfinamide
SMILESCS(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC(CO)C3)cc(N3CCOCC3)n2n1
InChIInChI=1S/C27H34ClN7O4S/c1-40(38)31-21-6-5-19(28)12-20(21)27(37)34-7-3-2-4-23(34)22-13-25-29-24(33-15-18(16-33)17-36)14-26(35(25)30-22)32-8-10-39-11-9-32/h5-6,12-14,18,23,31,36H,2-4,7-11,15-17H2,1H3/t23-,40?/m0/s1
InChIKeyQFGPAVBGFPXPGC-RVSAPWAISA-N
MW588.13 g/mol
LogP2.72
Rot. Bonds7

About N-[4-chloro-2-[(2S)-2-[5-[3-(hydroxymethyl)azetidin-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfinamide

N-[4-chloro-2-[(2S)-2-[5-[3-(hydroxymethyl)azetidin-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfinamide (PubChem CID 139420471) has the molecular formula C27H34ClN7O4S and a molecular weight of 588.13 g/mol. Its IUPAC name is N-[4-chloro-2-[(2S)-2-[5-[3-(hydroxymethyl)azetidin-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfinamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(2S)-2-[5-[3-(hydroxymethyl)azetidin-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfinamide
PubChem CID139420471
Molecular FormulaC27H34ClN7O4S
Molecular Weight588.13 g/mol
Exact Mass587.21
IUPAC NameN-[4-chloro-2-[(2S)-2-[5-[3-(hydroxymethyl)azetidin-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfinamide
SMILESCS(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC(CO)C3)cc(N3CCOCC3)n2n1
InChIInChI=1S/C27H34ClN7O4S/c1-40(38)31-21-6-5-19(28)12-20(21)27(37)34-7-3-2-4-23(34)22-13-25-29-24(33-15-18(16-33)17-36)14-26(35(25)30-22)32-8-10-39-11-9-32/h5-6,12-14,18,23,31,36H,2-4,7-11,15-17H2,1H3/t23-,40?/m0/s1
InChIKeyQFGPAVBGFPXPGC-RVSAPWAISA-N
XLogP2.72
TPSA115.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.13
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(2S)-2-[5-[3-(hydroxymethyl)azetidin-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfinamide?
The IUPAC name of N-[4-chloro-2-[(2S)-2-[5-[3-(hydroxymethyl)azetidin-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfinamide (CID 139420471) is N-[4-chloro-2-[(2S)-2-[5-[3-(hydroxymethyl)azetidin-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfinamide.
What is the SMILES notation for N-[4-chloro-2-[(2S)-2-[5-[3-(hydroxymethyl)azetidin-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfinamide?
The canonical SMILES for N-[4-chloro-2-[(2S)-2-[5-[3-(hydroxymethyl)azetidin-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfinamide is CS(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC(CO)C3)cc(N3CCOCC3)n2n1.
What is the InChIKey of N-[4-chloro-2-[(2S)-2-[5-[3-(hydroxymethyl)azetidin-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfinamide?
The InChIKey is QFGPAVBGFPXPGC-RVSAPWAISA-N. The full InChI is InChI=1S/C27H34ClN7O4S/c1-40(38)31-21-6-5-19(28)12-20(21)27(37)34-7-3-2-4-23(34)22-13-25-29-24(33-15-18(16-33)17-36)14-26(35(25)30-22)32-8-10-39-11-9-32/h5-6,12-14,18,23,31,36H,2-4,7-11,15-17H2,1H3/t23-,40?/m0/s1.
What are the key properties of N-[4-chloro-2-[(2S)-2-[5-[3-(hydroxymethyl)azetidin-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfinamide?
N-[4-chloro-2-[(2S)-2-[5-[3-(hydroxymethyl)azetidin-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfinamide has a molecular weight of 588.13 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(2S)-2-[5-[3-(hydroxymethyl)azetidin-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfinamide is sourced from PubChem (CID 139420471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).