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

C20H27FN6O2 — CID 165385554

IUPAC2-[4-[[5-fluoro-4-[(4-hydroxycycloheptyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
SMILESCc1nn(C(C)(C)C#N)cc1Nc1ncc(F)c(OCC2CCCC(O)CC2)n1
InChIInChI=1S/C20H27FN6O2/c1-13-17(10-27(26-13)20(2,3)12-22)24-19-23-9-16(21)18(25-19)29-11-14-5-4-6-15(28)8-7-14/h9-10,14-15,28H,4-8,11H2,1-3H3,(H,23,24,25)
InChIKeyHIFJHARLPLQWFR-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.44
Rot. Bonds6

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

2-[4-[[5-fluoro-4-[(4-hydroxycycloheptyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (PubChem CID 165385554) has the molecular formula C20H27FN6O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-[4-[[5-fluoro-4-[(4-hydroxycycloheptyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[[5-fluoro-4-[(4-hydroxycycloheptyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
PubChem CID165385554
Molecular FormulaC20H27FN6O2
Molecular Weight402.47 g/mol
Exact Mass402.22
IUPAC Name2-[4-[[5-fluoro-4-[(4-hydroxycycloheptyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
SMILESCc1nn(C(C)(C)C#N)cc1Nc1ncc(F)c(OCC2CCCC(O)CC2)n1
InChIInChI=1S/C20H27FN6O2/c1-13-17(10-27(26-13)20(2,3)12-22)24-19-23-9-16(21)18(25-19)29-11-14-5-4-6-15(28)8-7-14/h9-10,14-15,28H,4-8,11H2,1-3H3,(H,23,24,25)
InChIKeyHIFJHARLPLQWFR-UHFFFAOYSA-N
XLogP3.44
TPSA108.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-fluoro-4-[(4-hydroxycycloheptyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[[5-fluoro-4-[(4-hydroxycycloheptyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (CID 165385554) is 2-[4-[[5-fluoro-4-[(4-hydroxycycloheptyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[[5-fluoro-4-[(4-hydroxycycloheptyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[[5-fluoro-4-[(4-hydroxycycloheptyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is Cc1nn(C(C)(C)C#N)cc1Nc1ncc(F)c(OCC2CCCC(O)CC2)n1.
What is the InChIKey of 2-[4-[[5-fluoro-4-[(4-hydroxycycloheptyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The InChIKey is HIFJHARLPLQWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN6O2/c1-13-17(10-27(26-13)20(2,3)12-22)24-19-23-9-16(21)18(25-19)29-11-14-5-4-6-15(28)8-7-14/h9-10,14-15,28H,4-8,11H2,1-3H3,(H,23,24,25).
What are the key properties of 2-[4-[[5-fluoro-4-[(4-hydroxycycloheptyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
2-[4-[[5-fluoro-4-[(4-hydroxycycloheptyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile has a molecular weight of 402.47 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-fluoro-4-[(4-hydroxycycloheptyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 165385554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).