N-[2-[(2S)-2-[5-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide

C25H30ClN7O3S — CID 56598902

IUPACN-[2-[(2S)-2-[5-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-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)cc2nc1N1C[C@@H]2C(N)[C@@H]2C1
InChIInChI=1S/C25H30ClN7O3S/c1-14-11-33-22(28-24(14)31-12-17-18(13-31)23(17)27)10-20(29-33)21-5-3-4-8-32(21)25(34)16-9-15(26)6-7-19(16)30-37(2,35)36/h6-7,9-11,17-18,21,23,30H,3-5,8,12-13,27H2,1-2H3/t17-,18+,21-,23?/m0/s1
InChIKeyKFQSLYCYTBUURR-YIMBBBAVSA-N
MW544.08 g/mol
LogP2.82
Rot. Bonds5

About N-[2-[(2S)-2-[5-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide

N-[2-[(2S)-2-[5-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (PubChem CID 56598902) has the molecular formula C25H30ClN7O3S and a molecular weight of 544.08 g/mol. Its IUPAC name is N-[2-[(2S)-2-[5-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-[5-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
PubChem CID56598902
Molecular FormulaC25H30ClN7O3S
Molecular Weight544.08 g/mol
Exact Mass543.18
IUPAC NameN-[2-[(2S)-2-[5-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-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)cc2nc1N1C[C@@H]2C(N)[C@@H]2C1
InChIInChI=1S/C25H30ClN7O3S/c1-14-11-33-22(28-24(14)31-12-17-18(13-31)23(17)27)10-20(29-33)21-5-3-4-8-32(21)25(34)16-9-15(26)6-7-19(16)30-37(2,35)36/h6-7,9-11,17-18,21,23,30H,3-5,8,12-13,27H2,1-2H3/t17-,18+,21-,23?/m0/s1
InChIKeyKFQSLYCYTBUURR-YIMBBBAVSA-N
XLogP2.82
TPSA125.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.08
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-[(2S)-2-[5-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[5-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
The IUPAC name of N-[2-[(2S)-2-[5-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (CID 56598902) is N-[2-[(2S)-2-[5-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-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-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
The canonical SMILES for N-[2-[(2S)-2-[5-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-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)cc2nc1N1C[C@@H]2C(N)[C@@H]2C1.
What is the InChIKey of N-[2-[(2S)-2-[5-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
The InChIKey is KFQSLYCYTBUURR-YIMBBBAVSA-N. The full InChI is InChI=1S/C25H30ClN7O3S/c1-14-11-33-22(28-24(14)31-12-17-18(13-31)23(17)27)10-20(29-33)21-5-3-4-8-32(21)25(34)16-9-15(26)6-7-19(16)30-37(2,35)36/h6-7,9-11,17-18,21,23,30H,3-5,8,12-13,27H2,1-2H3/t17-,18+,21-,23?/m0/s1.
What are the key properties of N-[2-[(2S)-2-[5-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
N-[2-[(2S)-2-[5-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide has a molecular weight of 544.08 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-[5-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is sourced from PubChem (CID 56598902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).