5-[(3R)-3-fluoropyrrolidin-1-yl]-N-(111C)methyl-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

C25H28FN7O — CID 118727099

IUPAC5-[(3R)-3-fluoropyrrolidin-1-yl]-N-(111C)methyl-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nc2ccccc2nc1-c1cc2nc(N3CC[C@@H](F)C3)cc(N([11CH3])C3CCOCC3)n2n1
InChIInChI=1S/C25H28FN7O/c1-16-25(28-20-6-4-3-5-19(20)27-16)21-13-23-29-22(32-10-7-17(26)15-32)14-24(33(23)30-21)31(2)18-8-11-34-12-9-18/h3-6,13-14,17-18H,7-12,15H2,1-2H3/t17-/m1/s1/i2-1
InChIKeyXJHYZPHNGDXRJW-PIMHITSUSA-N
MW460.55 g/mol
LogP3.81
Rot. Bonds4

About 5-[(3R)-3-fluoropyrrolidin-1-yl]-N-(111C)methyl-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

5-[(3R)-3-fluoropyrrolidin-1-yl]-N-(111C)methyl-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 118727099) has the molecular formula C25H28FN7O and a molecular weight of 460.55 g/mol. Its IUPAC name is 5-[(3R)-3-fluoropyrrolidin-1-yl]-N-(111C)methyl-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-[(3R)-3-fluoropyrrolidin-1-yl]-N-(111C)methyl-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID118727099
Molecular FormulaC25H28FN7O
Molecular Weight460.55 g/mol
Exact Mass460.25
IUPAC Name5-[(3R)-3-fluoropyrrolidin-1-yl]-N-(111C)methyl-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nc2ccccc2nc1-c1cc2nc(N3CC[C@@H](F)C3)cc(N([11CH3])C3CCOCC3)n2n1
InChIInChI=1S/C25H28FN7O/c1-16-25(28-20-6-4-3-5-19(20)27-16)21-13-23-29-22(32-10-7-17(26)15-32)14-24(33(23)30-21)31(2)18-8-11-34-12-9-18/h3-6,13-14,17-18H,7-12,15H2,1-2H3/t17-/m1/s1/i2-1
InChIKeyXJHYZPHNGDXRJW-PIMHITSUSA-N
XLogP3.81
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

US8969376, 1.003 (HCl)
CID 53374070
2-(3-methylquinoxalin-2-yl)-5-pyrrolidin-1-yl-N-(tetrahydro-2H-pyran-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 53374069
1-((2-(7-fluoro-3-methylquinoxalin-2-yl)-5-((3R)-3-fluoropyrrolidin-1-yl)pyrazolo(1,5-a)pyrimidin-7-yl)amino)-2-methylpropan-2-ol
CID 53374175
2-[(E)-2-(7-fluoro-3-methylquinoxalin-2-yl)ethenyl]-N-(oxan-4-yl)-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 58328022
[(2S)-1-[7-[cyclopropyl(oxan-4-yl)amino]-2-(3,7-dimethylquinoxalin-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
CID 69932114
1-({2-(7-fluoro-3-methylquinoxalin-2-yl)-5-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)-2-methylpropan-2-ol hydrochloride
CID 71074083
2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)-6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-8-amine
CID 71278163
4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methyl[1,2,4]triazolo[4,3-a]quinoxaline
CID 3968241
3-(Benzotriazol-1-Yl)-5-[1-Methyl-5-[(1~{s})-1-Morpholin-4-Ylethyl]-1,2,4-Triazol-3-Yl]pyrazin-2-Amine
CID 126480568
2-(3,7-dimethylquinoxalin-2-yl)-N-(oxan-4-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride
CID 155518454
2-(3,6-dimethylquinoxalin-2-yl)-N-(oxan-4-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride
CID 155520790
1-[[2-(7-Fluoro-3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-methylpropan-2-ol;hydrochloride
CID 155523796

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-fluoropyrrolidin-1-yl]-N-(111C)methyl-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-[(3R)-3-fluoropyrrolidin-1-yl]-N-(111C)methyl-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 118727099) is 5-[(3R)-3-fluoropyrrolidin-1-yl]-N-(111C)methyl-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-[(3R)-3-fluoropyrrolidin-1-yl]-N-(111C)methyl-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-[(3R)-3-fluoropyrrolidin-1-yl]-N-(111C)methyl-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine is Cc1nc2ccccc2nc1-c1cc2nc(N3CC[C@@H](F)C3)cc(N([11CH3])C3CCOCC3)n2n1.
What is the InChIKey of 5-[(3R)-3-fluoropyrrolidin-1-yl]-N-(111C)methyl-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is XJHYZPHNGDXRJW-PIMHITSUSA-N. The full InChI is InChI=1S/C25H28FN7O/c1-16-25(28-20-6-4-3-5-19(20)27-16)21-13-23-29-22(32-10-7-17(26)15-32)14-24(33(23)30-21)31(2)18-8-11-34-12-9-18/h3-6,13-14,17-18H,7-12,15H2,1-2H3/t17-/m1/s1/i2-1.
What are the key properties of 5-[(3R)-3-fluoropyrrolidin-1-yl]-N-(111C)methyl-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
5-[(3R)-3-fluoropyrrolidin-1-yl]-N-(111C)methyl-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 460.55 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-fluoropyrrolidin-1-yl]-N-(111C)methyl-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 118727099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).