4-[(4-ethoxycyclohexyl)methoxy]-5-fluoro-N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]pyrimidin-2-amine

C21H29FN6O2 — CID 165385610

IUPAC4-[(4-ethoxycyclohexyl)methoxy]-5-fluoro-N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]pyrimidin-2-amine
SMILES[C-]#[N+]C(C)(C)n1cc(Nc2ncc(F)c(OCC3CCC(OCC)CC3)n2)c(C)n1
InChIInChI=1S/C21H29FN6O2/c1-6-29-16-9-7-15(8-10-16)13-30-19-17(22)11-24-20(26-19)25-18-12-28(27-14(18)2)21(3,4)23-5/h11-12,15-16H,6-10,13H2,1-4H3,(H,24,25,26)
InChIKeyYYOPRMHJYMDMBZ-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.45
Rot. Bonds8

About 4-[(4-ethoxycyclohexyl)methoxy]-5-fluoro-N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]pyrimidin-2-amine

4-[(4-ethoxycyclohexyl)methoxy]-5-fluoro-N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]pyrimidin-2-amine (PubChem CID 165385610) has the molecular formula C21H29FN6O2 and a molecular weight of 416.50 g/mol. Its IUPAC name is 4-[(4-ethoxycyclohexyl)methoxy]-5-fluoro-N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(4-ethoxycyclohexyl)methoxy]-5-fluoro-N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]pyrimidin-2-amine
PubChem CID165385610
Molecular FormulaC21H29FN6O2
Molecular Weight416.50 g/mol
Exact Mass416.23
IUPAC Name4-[(4-ethoxycyclohexyl)methoxy]-5-fluoro-N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]pyrimidin-2-amine
SMILES[C-]#[N+]C(C)(C)n1cc(Nc2ncc(F)c(OCC3CCC(OCC)CC3)n2)c(C)n1
InChIInChI=1S/C21H29FN6O2/c1-6-29-16-9-7-15(8-10-16)13-30-19-17(22)11-24-20(26-19)25-18-12-28(27-14(18)2)21(3,4)23-5/h11-12,15-16H,6-10,13H2,1-4H3,(H,24,25,26)
InChIKeyYYOPRMHJYMDMBZ-UHFFFAOYSA-N
XLogP4.45
TPSA78.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(4-ethoxycyclohexyl)methoxy]-5-fluoro-N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]-5-methoxy-4-[[4-(methylamino)cyclohexyl]methoxy]pyrimidin-2-amine
CID 165385838
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
4-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclohexan-1-ol
CID 165385519
2-[4-[[5-chloro-4-[(4-methoxycyclohexyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
CID 165385697
4-(cyclopentylmethoxy)-N-ethyl-5-fluoropyrimidin-2-amine
CID 80877804
N-(3-chloro-1-methylpyrazol-4-yl)-4-(cyclohexylmethoxy)-5-fluoropyrimidin-2-amine
CID 175805376
5-fluoro-N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 140943478
4-(cyclohexylmethoxy)-5-fluoro-N-(3-methoxy-1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
CID 175805419
4-[[2-[[1-(difluoromethyl)-5-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol
CID 165385742
4-(cyclohexylmethoxy)-5-fluoro-N-methylpyrimidin-2-amine
CID 80879473
4-(cyclohexylmethoxy)-5-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-amine
CID 175805342

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxycyclohexyl)methoxy]-5-fluoro-N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]pyrimidin-2-amine?
The IUPAC name of 4-[(4-ethoxycyclohexyl)methoxy]-5-fluoro-N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]pyrimidin-2-amine (CID 165385610) is 4-[(4-ethoxycyclohexyl)methoxy]-5-fluoro-N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[(4-ethoxycyclohexyl)methoxy]-5-fluoro-N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[(4-ethoxycyclohexyl)methoxy]-5-fluoro-N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]pyrimidin-2-amine is [C-]#[N+]C(C)(C)n1cc(Nc2ncc(F)c(OCC3CCC(OCC)CC3)n2)c(C)n1.
What is the InChIKey of 4-[(4-ethoxycyclohexyl)methoxy]-5-fluoro-N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]pyrimidin-2-amine?
The InChIKey is YYOPRMHJYMDMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN6O2/c1-6-29-16-9-7-15(8-10-16)13-30-19-17(22)11-24-20(26-19)25-18-12-28(27-14(18)2)21(3,4)23-5/h11-12,15-16H,6-10,13H2,1-4H3,(H,24,25,26).
What are the key properties of 4-[(4-ethoxycyclohexyl)methoxy]-5-fluoro-N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]pyrimidin-2-amine?
4-[(4-ethoxycyclohexyl)methoxy]-5-fluoro-N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 416.50 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxycyclohexyl)methoxy]-5-fluoro-N-[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 165385610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).