4-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexan-1-ol

C18H23FN6O2 — CID 165385519

IUPAC4-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexan-1-ol
SMILES[C-]#[N+]C(C)(C)n1cc(Nc2ncc(F)c(OCC3CCC(O)CC3)n2)cn1
InChIInChI=1S/C18H23FN6O2/c1-18(2,20-3)25-10-13(8-22-25)23-17-21-9-15(19)16(24-17)27-11-12-4-6-14(26)7-5-12/h8-10,12,14,26H,4-7,11H2,1-2H3,(H,21,23,24)
InChIKeyAFBFKUQGADDROC-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.10
Rot. Bonds6

About 4-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexan-1-ol

4-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexan-1-ol (PubChem CID 165385519) has the molecular formula C18H23FN6O2 and a molecular weight of 374.42 g/mol. Its IUPAC name is 4-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexan-1-ol
PubChem CID165385519
Molecular FormulaC18H23FN6O2
Molecular Weight374.42 g/mol
Exact Mass374.19
IUPAC Name4-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexan-1-ol
SMILES[C-]#[N+]C(C)(C)n1cc(Nc2ncc(F)c(OCC3CCC(O)CC3)n2)cn1
InChIInChI=1S/C18H23FN6O2/c1-18(2,20-3)25-10-13(8-22-25)23-17-21-9-15(19)16(24-17)27-11-12-4-6-14(26)7-5-12/h8-10,12,14,26H,4-7,11H2,1-2H3,(H,21,23,24)
InChIKeyAFBFKUQGADDROC-UHFFFAOYSA-N
XLogP3.10
TPSA89.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclopentan-1-ol
CID 165385960
4-[(4-ethoxycyclohexyl)methoxy]-5-fluoro-N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]pyrimidin-2-amine
CID 165385610
4-[[2-[[1-(difluoromethyl)-5-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol
CID 165385742
4-(cyclohexylmethoxy)-5-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-amine
CID 175805342
2,2,2-trifluoro-N-[4-[[5-fluoro-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide
CID 165385529
4-(cyclohexylmethoxy)-5-fluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]pyrimidin-2-amine
CID 175805479
N-[4-[[5-fluoro-2-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide
CID 165385639
4-(cyclopentylmethoxy)-N-ethyl-5-fluoropyrimidin-2-amine
CID 80877804
5-fluoro-4-[[4-(methylamino)cyclohexyl]methoxy]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 165385739
N-(3-chloro-1-methylpyrazol-4-yl)-4-(cyclohexylmethoxy)-5-fluoropyrimidin-2-amine
CID 175805376
5-fluoro-N-(4-morpholin-4-ylphenyl)-4-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidin-2-amine
CID 175805445
1-[3-fluoro-4-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]piperidin-1-yl]ethanone
CID 165385851

Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexan-1-ol?
The IUPAC name of 4-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexan-1-ol (CID 165385519) is 4-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexan-1-ol?
The canonical SMILES for 4-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexan-1-ol is [C-]#[N+]C(C)(C)n1cc(Nc2ncc(F)c(OCC3CCC(O)CC3)n2)cn1.
What is the InChIKey of 4-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexan-1-ol?
The InChIKey is AFBFKUQGADDROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN6O2/c1-18(2,20-3)25-10-13(8-22-25)23-17-21-9-15(19)16(24-17)27-11-12-4-6-14(26)7-5-12/h8-10,12,14,26H,4-7,11H2,1-2H3,(H,21,23,24).
What are the key properties of 4-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexan-1-ol?
4-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexan-1-ol has a molecular weight of 374.42 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexan-1-ol is sourced from PubChem (CID 165385519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).