[2-(3-methylquinoxalin-2-yl)-7-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl] [(3S)-pyrrolidin-3-yl]methanesulfonate

C25H29N7O4S — CID 172763983

IUPAC[2-(3-methylquinoxalin-2-yl)-7-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl] [(3S)-pyrrolidin-3-yl]methanesulfonate
SMILESCc1nc2ccccc2nc1-c1cc2nc(OS(=O)(=O)C[C@H]3CCNC3)cc(NC3CCOCC3)n2n1
InChIInChI=1S/C25H29N7O4S/c1-16-25(29-20-5-3-2-4-19(20)27-16)21-12-22-30-24(36-37(33,34)15-17-6-9-26-14-17)13-23(32(22)31-21)28-18-7-10-35-11-8-18/h2-5,12-13,17-18,26,28H,6-11,14-15H2,1H3/t17-/m0/s1
InChIKeyMBJQCBLDRKOHFN-KRWDZBQOSA-N
MW523.62 g/mol
LogP2.56
Rot. Bonds7

About [2-(3-methylquinoxalin-2-yl)-7-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl] [(3S)-pyrrolidin-3-yl]methanesulfonate

[2-(3-methylquinoxalin-2-yl)-7-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl] [(3S)-pyrrolidin-3-yl]methanesulfonate (PubChem CID 172763983) has the molecular formula C25H29N7O4S and a molecular weight of 523.62 g/mol. Its IUPAC name is [2-(3-methylquinoxalin-2-yl)-7-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl] [(3S)-pyrrolidin-3-yl]methanesulfonate.

Molecular Properties

Compound Name[2-(3-methylquinoxalin-2-yl)-7-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl] [(3S)-pyrrolidin-3-yl]methanesulfonate
PubChem CID172763983
Molecular FormulaC25H29N7O4S
Molecular Weight523.62 g/mol
Exact Mass523.20
IUPAC Name[2-(3-methylquinoxalin-2-yl)-7-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl] [(3S)-pyrrolidin-3-yl]methanesulfonate
SMILESCc1nc2ccccc2nc1-c1cc2nc(OS(=O)(=O)C[C@H]3CCNC3)cc(NC3CCOCC3)n2n1
InChIInChI=1S/C25H29N7O4S/c1-16-25(29-20-5-3-2-4-19(20)27-16)21-12-22-30-24(36-37(33,34)15-17-6-9-26-14-17)13-23(32(22)31-21)28-18-7-10-35-11-8-18/h2-5,12-13,17-18,26,28H,6-11,14-15H2,1H3/t17-/m0/s1
InChIKeyMBJQCBLDRKOHFN-KRWDZBQOSA-N
XLogP2.56
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.62
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylquinoxalin-2-yl)-N-[(3R)-oxolan-3-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 71099793
4-[[2-(3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexane-1-carbaldehyde
CID 148702194
2-(3-ethylquinoxalin-2-yl)-5-[(3R)-3-fluoropyrrolidin-1-yl]-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 71099810
5-ethyl-2-pyridin-4-yl-N-pyrrolidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 82270904
2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]-1H-benzimidazole
CID 97166022
4-[[2-(3,7-dimethylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-methylcyclohexan-1-ol;hydrochloride
CID 155519903
2-(pyrrolidin-3-ylmethylsulfonyl)-1,3-dihydroisoindole
CID 115049580
(3R,4R)-3-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-4-ol
CID 70709400
3-methyl-N-(oxan-4-ylmethyl)quinoxalin-2-amine
CID 62350855
N-cyclopropyl-3-[[(3R)-pyrrolidin-3-yl]methoxy]quinoxalin-2-amine
CID 97178411
N-cyclopropyl-3-(pyrrolidin-3-ylmethoxy)quinoxalin-2-amine
CID 71636942
2-N-cyclopropyl-3-N-methyl-3-N-(pyrrolidin-3-ylmethyl)quinoxaline-2,3-diamine;hydrochloride
CID 71642304

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylquinoxalin-2-yl)-7-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl] [(3S)-pyrrolidin-3-yl]methanesulfonate?
The IUPAC name of [2-(3-methylquinoxalin-2-yl)-7-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl] [(3S)-pyrrolidin-3-yl]methanesulfonate (CID 172763983) is [2-(3-methylquinoxalin-2-yl)-7-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl] [(3S)-pyrrolidin-3-yl]methanesulfonate.
What is the SMILES notation for [2-(3-methylquinoxalin-2-yl)-7-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl] [(3S)-pyrrolidin-3-yl]methanesulfonate?
The canonical SMILES for [2-(3-methylquinoxalin-2-yl)-7-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl] [(3S)-pyrrolidin-3-yl]methanesulfonate is Cc1nc2ccccc2nc1-c1cc2nc(OS(=O)(=O)C[C@H]3CCNC3)cc(NC3CCOCC3)n2n1.
What is the InChIKey of [2-(3-methylquinoxalin-2-yl)-7-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl] [(3S)-pyrrolidin-3-yl]methanesulfonate?
The InChIKey is MBJQCBLDRKOHFN-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H29N7O4S/c1-16-25(29-20-5-3-2-4-19(20)27-16)21-12-22-30-24(36-37(33,34)15-17-6-9-26-14-17)13-23(32(22)31-21)28-18-7-10-35-11-8-18/h2-5,12-13,17-18,26,28H,6-11,14-15H2,1H3/t17-/m0/s1.
What are the key properties of [2-(3-methylquinoxalin-2-yl)-7-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl] [(3S)-pyrrolidin-3-yl]methanesulfonate?
[2-(3-methylquinoxalin-2-yl)-7-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl] [(3S)-pyrrolidin-3-yl]methanesulfonate has a molecular weight of 523.62 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylquinoxalin-2-yl)-7-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl] [(3S)-pyrrolidin-3-yl]methanesulfonate is sourced from PubChem (CID 172763983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).