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

C27H35ClN8O3S — CID 58029913

IUPACN-[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
SMILESC[C@@H]1CCN(c2cc(C3CN(N)C3)n3nc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)cc3n2)C1
InChIInChI=1S/C27H35ClN8O3S/c1-17-8-10-33(14-17)25-13-24(18-15-34(29)16-18)36-26(30-25)12-22(31-36)23-5-3-4-9-35(23)27(37)20-11-19(28)6-7-21(20)32-40(2,38)39/h6-7,11-13,17-18,23,32H,3-5,8-10,14-16,29H2,1-2H3/t17-,23+/m1/s1
InChIKeyBVDMVVKVMSVHGV-HXOBKFHXSA-N
MW587.15 g/mol
LogP3.24
Rot. Bonds6

About 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

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 (PubChem CID 58029913) has the molecular formula C27H35ClN8O3S and a molecular weight of 587.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID58029913
Molecular FormulaC27H35ClN8O3S
Molecular Weight587.15 g/mol
Exact Mass586.22
IUPAC NameN-[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
SMILESC[C@@H]1CCN(c2cc(C3CN(N)C3)n3nc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)cc3n2)C1
InChIInChI=1S/C27H35ClN8O3S/c1-17-8-10-33(14-17)25-13-24(18-15-34(29)16-18)36-26(30-25)12-22(31-36)23-5-3-4-9-35(23)27(37)20-11-19(28)6-7-21(20)32-40(2,38)39/h6-7,11-13,17-18,23,32H,3-5,8-10,14-16,29H2,1-2H3/t17-,23+/m1/s1
InChIKeyBVDMVVKVMSVHGV-HXOBKFHXSA-N
XLogP3.24
TPSA129.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.15
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CCN(c2cc(C3CN(N)C3)n3nc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)cc3n2)C1.
What is the InChIKey of 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?
The InChIKey is BVDMVVKVMSVHGV-HXOBKFHXSA-N. The full InChI is InChI=1S/C27H35ClN8O3S/c1-17-8-10-33(14-17)25-13-24(18-15-34(29)16-18)36-26(30-25)12-22(31-36)23-5-3-4-9-35(23)27(37)20-11-19(28)6-7-21(20)32-40(2,38)39/h6-7,11-13,17-18,23,32H,3-5,8-10,14-16,29H2,1-2H3/t17-,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 587.15 g/mol, XLogP of 3.24, 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-[7-(1-aminoazetidin-3-yl)-5-[(3R)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is sourced from PubChem (CID 58029913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).