tert-butyl 4-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl]cyclohexane-1-carboxylate

C33H42ClN5O5S — CID 58030192

IUPACtert-butyl 4-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(c2cc(C3CC3)nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn23)CC1
InChIInChI=1S/C33H42ClN5O5S/c1-33(2,3)44-32(41)22-12-10-21(11-13-22)29-18-26(20-8-9-20)35-30-19-27(36-39(29)30)28-7-5-6-16-38(28)31(40)24-17-23(34)14-15-25(24)37-45(4,42)43/h14-15,17-22,28,37H,5-13,16H2,1-4H3/t21?,22?,28-/m0/s1
InChIKeyMUHXEMOVBCOEDK-HVKFLMNHSA-N
MW656.25 g/mol
LogP6.61
Rot. Bonds7

About tert-butyl 4-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl]cyclohexane-1-carboxylate

tert-butyl 4-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl]cyclohexane-1-carboxylate (PubChem CID 58030192) has the molecular formula C33H42ClN5O5S and a molecular weight of 656.25 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl]cyclohexane-1-carboxylate
PubChem CID58030192
Molecular FormulaC33H42ClN5O5S
Molecular Weight656.25 g/mol
Exact Mass655.26
IUPAC Nametert-butyl 4-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(c2cc(C3CC3)nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn23)CC1
InChIInChI=1S/C33H42ClN5O5S/c1-33(2,3)44-32(41)22-12-10-21(11-13-22)29-18-26(20-8-9-20)35-30-19-27(36-39(29)30)28-7-5-6-16-38(28)31(40)24-17-23(34)14-15-25(24)37-45(4,42)43/h14-15,17-22,28,37H,5-13,16H2,1-4H3/t21?,22?,28-/m0/s1
InChIKeyMUHXEMOVBCOEDK-HVKFLMNHSA-N
XLogP6.61
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.25
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
CID 58029531
N-[4-chloro-2-[(2S)-2-[5-(dimethylamino)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58029509
N-[2-[(2S)-2-[7-(1-aminoazetidin-3-yl)-5-[(3R)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
CID 58029913
tert-butyl N-[1-[5-(azetidin-1-yl)-2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]carbamate
CID 58029369
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
N-[4-chloro-2-[2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-6-fluorophenyl]methanesulfonamide
CID 123498807
N-[4-chloro-2-[2-[5-chloro-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 123156336
N-[2-[2-[7-(3-aminopyrrolidin-1-yl)-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
CID 76668362
N-[2-[2-[5-(azetidin-1-yl)-7-(diazinan-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
CID 76668198
N-[4-chloro-2-[(2S)-2-[7-morpholin-4-yl-5-(1,2-oxazolidin-2-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 56598377
N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(diazinan-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
CID 58029782
N-[2-[(2S)-2-[5-(azetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
CID 58029553

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl]cyclohexane-1-carboxylate (CID 58030192) is tert-butyl 4-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl]cyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1CCC(c2cc(C3CC3)nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn23)CC1.
What is the InChIKey of tert-butyl 4-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl]cyclohexane-1-carboxylate?
The InChIKey is MUHXEMOVBCOEDK-HVKFLMNHSA-N. The full InChI is InChI=1S/C33H42ClN5O5S/c1-33(2,3)44-32(41)22-12-10-21(11-13-22)29-18-26(20-8-9-20)35-30-19-27(36-39(29)30)28-7-5-6-16-38(28)31(40)24-17-23(34)14-15-25(24)37-45(4,42)43/h14-15,17-22,28,37H,5-13,16H2,1-4H3/t21?,22?,28-/m0/s1.
What are the key properties of tert-butyl 4-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl]cyclohexane-1-carboxylate?
tert-butyl 4-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl]cyclohexane-1-carboxylate has a molecular weight of 656.25 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 58030192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).