2-[4-[[5-chloro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile

C18H23ClFN7O — CID 165385524

IUPAC2-[4-[[5-chloro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
SMILESCc1nn(C(C)(C)C#N)cc1Nc1ncc(Cl)c(OCC2(F)CCNCC2)n1
InChIInChI=1S/C18H23ClFN7O/c1-12-14(9-27(26-12)17(2,3)10-21)24-16-23-8-13(19)15(25-16)28-11-18(20)4-6-22-7-5-18/h8-9,22H,4-7,11H2,1-3H3,(H,23,24,25)
InChIKeyWFAHXSURXCMLTP-UHFFFAOYSA-N
MW407.88 g/mol
LogP3.11
Rot. Bonds6

About 2-[4-[[5-chloro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile

2-[4-[[5-chloro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (PubChem CID 165385524) has the molecular formula C18H23ClFN7O and a molecular weight of 407.88 g/mol. Its IUPAC name is 2-[4-[[5-chloro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[[5-chloro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
PubChem CID165385524
Molecular FormulaC18H23ClFN7O
Molecular Weight407.88 g/mol
Exact Mass407.16
IUPAC Name2-[4-[[5-chloro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
SMILESCc1nn(C(C)(C)C#N)cc1Nc1ncc(Cl)c(OCC2(F)CCNCC2)n1
InChIInChI=1S/C18H23ClFN7O/c1-12-14(9-27(26-12)17(2,3)10-21)24-16-23-8-13(19)15(25-16)28-11-18(20)4-6-22-7-5-18/h8-9,22H,4-7,11H2,1-3H3,(H,23,24,25)
InChIKeyWFAHXSURXCMLTP-UHFFFAOYSA-N
XLogP3.11
TPSA100.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-chloro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[[5-chloro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (CID 165385524) is 2-[4-[[5-chloro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[[5-chloro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[[5-chloro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is Cc1nn(C(C)(C)C#N)cc1Nc1ncc(Cl)c(OCC2(F)CCNCC2)n1.
What is the InChIKey of 2-[4-[[5-chloro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The InChIKey is WFAHXSURXCMLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN7O/c1-12-14(9-27(26-12)17(2,3)10-21)24-16-23-8-13(19)15(25-16)28-11-18(20)4-6-22-7-5-18/h8-9,22H,4-7,11H2,1-3H3,(H,23,24,25).
What are the key properties of 2-[4-[[5-chloro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
2-[4-[[5-chloro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile has a molecular weight of 407.88 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-chloro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 165385524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).