4-[[5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3,5,6-trimethylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-methylcyclohexan-1-ol

C24H32FN7O — CID 71099853

IUPAC4-[[5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3,5,6-trimethylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-methylcyclohexan-1-ol
SMILESCc1nc(C)c(-c2cc3nc(N4CC[C@@H](F)C4)cc(NC4CCC(C)(O)CC4)n3n2)nc1C
InChIInChI=1S/C24H32FN7O/c1-14-15(2)27-23(16(3)26-14)19-11-21-29-20(31-10-7-17(25)13-31)12-22(32(21)30-19)28-18-5-8-24(4,33)9-6-18/h11-12,17-18,28,33H,5-10,13H2,1-4H3/t17-,18?,24?/m1/s1
InChIKeyBTVGPUPDAIHLGS-MDPMHESRSA-N
MW453.57 g/mol
LogP3.77
Rot. Bonds4

About 4-[[5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3,5,6-trimethylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-methylcyclohexan-1-ol

4-[[5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3,5,6-trimethylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-methylcyclohexan-1-ol (PubChem CID 71099853) has the molecular formula C24H32FN7O and a molecular weight of 453.57 g/mol. Its IUPAC name is 4-[[5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3,5,6-trimethylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3,5,6-trimethylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-methylcyclohexan-1-ol
PubChem CID71099853
Molecular FormulaC24H32FN7O
Molecular Weight453.57 g/mol
Exact Mass453.27
IUPAC Name4-[[5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3,5,6-trimethylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-methylcyclohexan-1-ol
SMILESCc1nc(C)c(-c2cc3nc(N4CC[C@@H](F)C4)cc(NC4CCC(C)(O)CC4)n3n2)nc1C
InChIInChI=1S/C24H32FN7O/c1-14-15(2)27-23(16(3)26-14)19-11-21-29-20(31-10-7-17(25)13-31)12-22(32(21)30-19)28-18-5-8-24(4,33)9-6-18/h11-12,17-18,28,33H,5-10,13H2,1-4H3/t17-,18?,24?/m1/s1
InChIKeyBTVGPUPDAIHLGS-MDPMHESRSA-N
XLogP3.77
TPSA91.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3,5,6-trimethylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[[5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3,5,6-trimethylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-methylcyclohexan-1-ol (CID 71099853) is 4-[[5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3,5,6-trimethylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[[5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3,5,6-trimethylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[[5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3,5,6-trimethylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-methylcyclohexan-1-ol is Cc1nc(C)c(-c2cc3nc(N4CC[C@@H](F)C4)cc(NC4CCC(C)(O)CC4)n3n2)nc1C.
What is the InChIKey of 4-[[5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3,5,6-trimethylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-methylcyclohexan-1-ol?
The InChIKey is BTVGPUPDAIHLGS-MDPMHESRSA-N. The full InChI is InChI=1S/C24H32FN7O/c1-14-15(2)27-23(16(3)26-14)19-11-21-29-20(31-10-7-17(25)13-31)12-22(32(21)30-19)28-18-5-8-24(4,33)9-6-18/h11-12,17-18,28,33H,5-10,13H2,1-4H3/t17-,18?,24?/m1/s1.
What are the key properties of 4-[[5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3,5,6-trimethylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-methylcyclohexan-1-ol?
4-[[5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3,5,6-trimethylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 453.57 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3,5,6-trimethylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 71099853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).