2-[4-[[4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile

C18H24FN7O — CID 165385852

IUPAC2-[4-[[4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
SMILESCc1nn(C(C)(C)C#N)cc1Nc1nccc(OCC2(F)CCNCC2)n1
InChIInChI=1S/C18H24FN7O/c1-13-14(10-26(25-13)17(2,3)11-20)23-16-22-7-4-15(24-16)27-12-18(19)5-8-21-9-6-18/h4,7,10,21H,5-6,8-9,12H2,1-3H3,(H,22,23,24)
InChIKeyIARFOXKKEMNWOJ-UHFFFAOYSA-N
MW373.44 g/mol
LogP2.45
Rot. Bonds6

About 2-[4-[[4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile

2-[4-[[4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (PubChem CID 165385852) has the molecular formula C18H24FN7O and a molecular weight of 373.44 g/mol. Its IUPAC name is 2-[4-[[4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[[4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
PubChem CID165385852
Molecular FormulaC18H24FN7O
Molecular Weight373.44 g/mol
Exact Mass373.20
IUPAC Name2-[4-[[4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
SMILESCc1nn(C(C)(C)C#N)cc1Nc1nccc(OCC2(F)CCNCC2)n1
InChIInChI=1S/C18H24FN7O/c1-13-14(10-26(25-13)17(2,3)11-20)23-16-22-7-4-15(24-16)27-12-18(19)5-8-21-9-6-18/h4,7,10,21H,5-6,8-9,12H2,1-3H3,(H,22,23,24)
InChIKeyIARFOXKKEMNWOJ-UHFFFAOYSA-N
XLogP2.45
TPSA100.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[[4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (CID 165385852) is 2-[4-[[4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[[4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[[4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is Cc1nn(C(C)(C)C#N)cc1Nc1nccc(OCC2(F)CCNCC2)n1.
What is the InChIKey of 2-[4-[[4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The InChIKey is IARFOXKKEMNWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN7O/c1-13-14(10-26(25-13)17(2,3)11-20)23-16-22-7-4-15(24-16)27-12-18(19)5-8-21-9-6-18/h4,7,10,21H,5-6,8-9,12H2,1-3H3,(H,22,23,24).
What are the key properties of 2-[4-[[4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
2-[4-[[4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile has a molecular weight of 373.44 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 165385852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).