1-[[3-[5-fluoro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropan-1-ol

C25H35FN4O2 — CID 67691985

IUPAC1-[[3-[5-fluoro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropan-1-ol
SMILESCOC[C@@H](C)NC1CCC(Nc2cc(-c3cccc(NCC4(O)CC4)c3)c(F)cn2)CC1
InChIInChI=1S/C25H35FN4O2/c1-17(15-32-2)29-19-6-8-20(9-7-19)30-24-13-22(23(26)14-27-24)18-4-3-5-21(12-18)28-16-25(31)10-11-25/h3-5,12-14,17,19-20,28-29,31H,6-11,15-16H2,1-2H3,(H,27,30)/t17-,19?,20?/m1/s1
InChIKeyDWUSCFDKFBYEPR-QHGAOEGBSA-N
MW442.58 g/mol
LogP4.17
Rot. Bonds10

About 1-[[3-[5-fluoro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropan-1-ol

1-[[3-[5-fluoro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropan-1-ol (PubChem CID 67691985) has the molecular formula C25H35FN4O2 and a molecular weight of 442.58 g/mol. Its IUPAC name is 1-[[3-[5-fluoro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropan-1-ol.

Molecular Properties

Compound Name1-[[3-[5-fluoro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropan-1-ol
PubChem CID67691985
Molecular FormulaC25H35FN4O2
Molecular Weight442.58 g/mol
Exact Mass442.27
IUPAC Name1-[[3-[5-fluoro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropan-1-ol
SMILESCOC[C@@H](C)NC1CCC(Nc2cc(-c3cccc(NCC4(O)CC4)c3)c(F)cn2)CC1
InChIInChI=1S/C25H35FN4O2/c1-17(15-32-2)29-19-6-8-20(9-7-19)30-24-13-22(23(26)14-27-24)18-4-3-5-21(12-18)28-16-25(31)10-11-25/h3-5,12-14,17,19-20,28-29,31H,6-11,15-16H2,1-2H3,(H,27,30)/t17-,19?,20?/m1/s1
InChIKeyDWUSCFDKFBYEPR-QHGAOEGBSA-N
XLogP4.17
TPSA78.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[5-fluoro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropan-1-ol?
The IUPAC name of 1-[[3-[5-fluoro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropan-1-ol (CID 67691985) is 1-[[3-[5-fluoro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropan-1-ol.
What is the SMILES notation for 1-[[3-[5-fluoro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropan-1-ol?
The canonical SMILES for 1-[[3-[5-fluoro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropan-1-ol is COC[C@@H](C)NC1CCC(Nc2cc(-c3cccc(NCC4(O)CC4)c3)c(F)cn2)CC1.
What is the InChIKey of 1-[[3-[5-fluoro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropan-1-ol?
The InChIKey is DWUSCFDKFBYEPR-QHGAOEGBSA-N. The full InChI is InChI=1S/C25H35FN4O2/c1-17(15-32-2)29-19-6-8-20(9-7-19)30-24-13-22(23(26)14-27-24)18-4-3-5-21(12-18)28-16-25(31)10-11-25/h3-5,12-14,17,19-20,28-29,31H,6-11,15-16H2,1-2H3,(H,27,30)/t17-,19?,20?/m1/s1.
What are the key properties of 1-[[3-[5-fluoro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropan-1-ol?
1-[[3-[5-fluoro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropan-1-ol has a molecular weight of 442.58 g/mol, XLogP of 4.17, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[5-fluoro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropan-1-ol is sourced from PubChem (CID 67691985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).