N-[2-[(2S)-2-[5-[(3R,4S)-3-amino-4-phenylcyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide

C31H35ClN6O3S — CID 122493413

IUPACN-[2-[(2S)-2-[5-[(3R,4S)-3-amino-4-phenylcyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1C1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C31H35ClN6O3S/c1-19-18-38-29(34-30(19)21-14-23(25(33)15-21)20-8-4-3-5-9-20)17-27(35-38)28-10-6-7-13-37(28)31(39)24-16-22(32)11-12-26(24)36-42(2,40)41/h3-5,8-9,11-12,16-18,21,23,25,28,36H,6-7,10,13-15,33H2,1-2H3/t21?,23-,25+,28-/m0/s1
InChIKeyIDWCPMDJDMZVES-XOUVNDPMSA-N
MW607.18 g/mol
LogP5.42
Rot. Bonds6

About N-[2-[(2S)-2-[5-[(3R,4S)-3-amino-4-phenylcyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide

N-[2-[(2S)-2-[5-[(3R,4S)-3-amino-4-phenylcyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (PubChem CID 122493413) has the molecular formula C31H35ClN6O3S and a molecular weight of 607.18 g/mol. Its IUPAC name is N-[2-[(2S)-2-[5-[(3R,4S)-3-amino-4-phenylcyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-[5-[(3R,4S)-3-amino-4-phenylcyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
PubChem CID122493413
Molecular FormulaC31H35ClN6O3S
Molecular Weight607.18 g/mol
Exact Mass606.22
IUPAC NameN-[2-[(2S)-2-[5-[(3R,4S)-3-amino-4-phenylcyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1C1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C31H35ClN6O3S/c1-19-18-38-29(34-30(19)21-14-23(25(33)15-21)20-8-4-3-5-9-20)17-27(35-38)28-10-6-7-13-37(28)31(39)24-16-22(32)11-12-26(24)36-42(2,40)41/h3-5,8-9,11-12,16-18,21,23,25,28,36H,6-7,10,13-15,33H2,1-2H3/t21?,23-,25+,28-/m0/s1
InChIKeyIDWCPMDJDMZVES-XOUVNDPMSA-N
XLogP5.42
TPSA122.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.18
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[5-[(3R,4S)-3-amino-4-phenylcyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
The IUPAC name of N-[2-[(2S)-2-[5-[(3R,4S)-3-amino-4-phenylcyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (CID 122493413) is N-[2-[(2S)-2-[5-[(3R,4S)-3-amino-4-phenylcyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(2S)-2-[5-[(3R,4S)-3-amino-4-phenylcyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
The canonical SMILES for N-[2-[(2S)-2-[5-[(3R,4S)-3-amino-4-phenylcyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1C1C[C@@H](N)[C@H](c2ccccc2)C1.
What is the InChIKey of N-[2-[(2S)-2-[5-[(3R,4S)-3-amino-4-phenylcyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
The InChIKey is IDWCPMDJDMZVES-XOUVNDPMSA-N. The full InChI is InChI=1S/C31H35ClN6O3S/c1-19-18-38-29(34-30(19)21-14-23(25(33)15-21)20-8-4-3-5-9-20)17-27(35-38)28-10-6-7-13-37(28)31(39)24-16-22(32)11-12-26(24)36-42(2,40)41/h3-5,8-9,11-12,16-18,21,23,25,28,36H,6-7,10,13-15,33H2,1-2H3/t21?,23-,25+,28-/m0/s1.
What are the key properties of N-[2-[(2S)-2-[5-[(3R,4S)-3-amino-4-phenylcyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
N-[2-[(2S)-2-[5-[(3R,4S)-3-amino-4-phenylcyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide has a molecular weight of 607.18 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-[5-[(3R,4S)-3-amino-4-phenylcyclopentyl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is sourced from PubChem (CID 122493413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).