3-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclopentan-1-ol

C18H23FN6O2 — CID 165385960

IUPAC3-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclopentan-1-ol
SMILES[C-]#[N+]C(C)(C)n1cc(Nc2ncc(F)c(OCC3CCC(O)C3)n2)c(C)n1
InChIInChI=1S/C18H23FN6O2/c1-11-15(9-25(24-11)18(2,3)20-4)22-17-21-8-14(19)16(23-17)27-10-12-5-6-13(26)7-12/h8-9,12-13,26H,5-7,10H2,1-3H3,(H,21,22,23)
InChIKeyRMEYRCSMMAYELK-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.02
Rot. Bonds6

About 3-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclopentan-1-ol

3-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclopentan-1-ol (PubChem CID 165385960) has the molecular formula C18H23FN6O2 and a molecular weight of 374.42 g/mol. Its IUPAC name is 3-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclopentan-1-ol.

Molecular Properties

Compound Name3-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclopentan-1-ol
PubChem CID165385960
Molecular FormulaC18H23FN6O2
Molecular Weight374.42 g/mol
Exact Mass374.19
IUPAC Name3-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclopentan-1-ol
SMILES[C-]#[N+]C(C)(C)n1cc(Nc2ncc(F)c(OCC3CCC(O)C3)n2)c(C)n1
InChIInChI=1S/C18H23FN6O2/c1-11-15(9-25(24-11)18(2,3)20-4)22-17-21-8-14(19)16(23-17)27-10-12-5-6-13(26)7-12/h8-9,12-13,26H,5-7,10H2,1-3H3,(H,21,22,23)
InChIKeyRMEYRCSMMAYELK-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
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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Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclopentan-1-ol?
The IUPAC name of 3-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclopentan-1-ol (CID 165385960) is 3-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclopentan-1-ol.
What is the SMILES notation for 3-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclopentan-1-ol?
The canonical SMILES for 3-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclopentan-1-ol is [C-]#[N+]C(C)(C)n1cc(Nc2ncc(F)c(OCC3CCC(O)C3)n2)c(C)n1.
What is the InChIKey of 3-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclopentan-1-ol?
The InChIKey is RMEYRCSMMAYELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN6O2/c1-11-15(9-25(24-11)18(2,3)20-4)22-17-21-8-14(19)16(23-17)27-10-12-5-6-13(26)7-12/h8-9,12-13,26H,5-7,10H2,1-3H3,(H,21,22,23).
What are the key properties of 3-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclopentan-1-ol?
3-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclopentan-1-ol has a molecular weight of 374.42 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]cyclopentan-1-ol is sourced from PubChem (CID 165385960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).