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

C20H27ClN6O2 — CID 165385697

IUPAC2-[4-[[5-chloro-4-[(4-methoxycyclohexyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
SMILESCOC1CCC(COc2nc(Nc3cn(C(C)(C)C#N)nc3C)ncc2Cl)CC1
InChIInChI=1S/C20H27ClN6O2/c1-13-17(10-27(26-13)20(2,3)12-22)24-19-23-9-16(21)18(25-19)29-11-14-5-7-15(28-4)8-6-14/h9-10,14-15H,5-8,11H2,1-4H3,(H,23,24,25)
InChIKeyKXYCKMLLNBXGBK-UHFFFAOYSA-N
MW418.93 g/mol
LogP4.22
Rot. Bonds7

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

2-[4-[[5-chloro-4-[(4-methoxycyclohexyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (PubChem CID 165385697) has the molecular formula C20H27ClN6O2 and a molecular weight of 418.93 g/mol. Its IUPAC name is 2-[4-[[5-chloro-4-[(4-methoxycyclohexyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[[5-chloro-4-[(4-methoxycyclohexyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
PubChem CID165385697
Molecular FormulaC20H27ClN6O2
Molecular Weight418.93 g/mol
Exact Mass418.19
IUPAC Name2-[4-[[5-chloro-4-[(4-methoxycyclohexyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
SMILESCOC1CCC(COc2nc(Nc3cn(C(C)(C)C#N)nc3C)ncc2Cl)CC1
InChIInChI=1S/C20H27ClN6O2/c1-13-17(10-27(26-13)20(2,3)12-22)24-19-23-9-16(21)18(25-19)29-11-14-5-7-15(28-4)8-6-14/h9-10,14-15H,5-8,11H2,1-4H3,(H,23,24,25)
InChIKeyKXYCKMLLNBXGBK-UHFFFAOYSA-N
XLogP4.22
TPSA97.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[(5-chloro-4-ethylsulfanylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
CID 135374636
4-[(4-ethoxycyclohexyl)methoxy]-5-fluoro-N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]pyrimidin-2-amine
CID 165385610
3-[4-[[5-chloro-4-[[(1R,3S)-3-(methylamino)cyclopentyl]methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile
CID 165385615
N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]-5-methoxy-4-[[4-(methylamino)cyclohexyl]methoxy]pyrimidin-2-amine
CID 165385838
2-[[1-(2-cyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]-4-ethylsulfanylpyrimidine-5-carbonitrile
CID 135374424
2-[4-[(5-cyclopropyl-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
CID 135374392
2-[4-[(5-chloro-4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
CID 140943572
3-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclopentan-1-ol
CID 165385960
5-chloro-N-(1-cyclopropylsulfinyl-3-methylpyrazol-4-yl)-4-methoxypyrimidin-2-amine
CID 126530457
5-chloro-4-(cyclopentylmethoxy)-N-ethylpyrimidin-2-amine
CID 80877801
2-methyl-2-[3-methyl-4-[[7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 172561229
3-[4-[[5-chloro-4-[(3,3-difluorocyclobutyl)methoxy]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile
CID 165385565

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-chloro-4-[(4-methoxycyclohexyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[[5-chloro-4-[(4-methoxycyclohexyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (CID 165385697) is 2-[4-[[5-chloro-4-[(4-methoxycyclohexyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[[5-chloro-4-[(4-methoxycyclohexyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[[5-chloro-4-[(4-methoxycyclohexyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is COC1CCC(COc2nc(Nc3cn(C(C)(C)C#N)nc3C)ncc2Cl)CC1.
What is the InChIKey of 2-[4-[[5-chloro-4-[(4-methoxycyclohexyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The InChIKey is KXYCKMLLNBXGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN6O2/c1-13-17(10-27(26-13)20(2,3)12-22)24-19-23-9-16(21)18(25-19)29-11-14-5-7-15(28-4)8-6-14/h9-10,14-15H,5-8,11H2,1-4H3,(H,23,24,25).
What are the key properties of 2-[4-[[5-chloro-4-[(4-methoxycyclohexyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
2-[4-[[5-chloro-4-[(4-methoxycyclohexyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile has a molecular weight of 418.93 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-chloro-4-[(4-methoxycyclohexyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 165385697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).