4-[[5-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-fluoroanilino]methyl]oxan-4-ol

C27H38ClFN4O3 — CID 67689933

IUPAC4-[[5-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-fluoroanilino]methyl]oxan-4-ol
SMILESCOC[C@@H](C)NC1CCC(Nc2cc(-c3ccc(F)c(NCC4(O)CCOCC4)c3)c(Cl)cn2)CC1
InChIInChI=1S/C27H38ClFN4O3/c1-18(16-35-2)32-20-4-6-21(7-5-20)33-26-14-22(23(28)15-30-26)19-3-8-24(29)25(13-19)31-17-27(34)9-11-36-12-10-27/h3,8,13-15,18,20-21,31-32,34H,4-7,9-12,16-17H2,1-2H3,(H,30,33)/t18-,20?,21?/m1/s1
InChIKeyLESXLYXFCKLDCN-KMFTYDHNSA-N
MW521.08 g/mol
LogP4.84
Rot. Bonds10

About 4-[[5-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-fluoroanilino]methyl]oxan-4-ol

4-[[5-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-fluoroanilino]methyl]oxan-4-ol (PubChem CID 67689933) has the molecular formula C27H38ClFN4O3 and a molecular weight of 521.08 g/mol. Its IUPAC name is 4-[[5-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-fluoroanilino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[5-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-fluoroanilino]methyl]oxan-4-ol
PubChem CID67689933
Molecular FormulaC27H38ClFN4O3
Molecular Weight521.08 g/mol
Exact Mass520.26
IUPAC Name4-[[5-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-fluoroanilino]methyl]oxan-4-ol
SMILESCOC[C@@H](C)NC1CCC(Nc2cc(-c3ccc(F)c(NCC4(O)CCOCC4)c3)c(Cl)cn2)CC1
InChIInChI=1S/C27H38ClFN4O3/c1-18(16-35-2)32-20-4-6-21(7-5-20)33-26-14-22(23(28)15-30-26)19-3-8-24(29)25(13-19)31-17-27(34)9-11-36-12-10-27/h3,8,13-15,18,20-21,31-32,34H,4-7,9-12,16-17H2,1-2H3,(H,30,33)/t18-,20?,21?/m1/s1
InChIKeyLESXLYXFCKLDCN-KMFTYDHNSA-N
XLogP4.84
TPSA87.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.08
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[5-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-fluoroanilino]methyl]oxan-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-fluoroanilino]methyl]oxan-4-ol?
The IUPAC name of 4-[[5-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-fluoroanilino]methyl]oxan-4-ol (CID 67689933) is 4-[[5-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-fluoroanilino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[5-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-fluoroanilino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[5-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-fluoroanilino]methyl]oxan-4-ol is COC[C@@H](C)NC1CCC(Nc2cc(-c3ccc(F)c(NCC4(O)CCOCC4)c3)c(Cl)cn2)CC1.
What is the InChIKey of 4-[[5-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-fluoroanilino]methyl]oxan-4-ol?
The InChIKey is LESXLYXFCKLDCN-KMFTYDHNSA-N. The full InChI is InChI=1S/C27H38ClFN4O3/c1-18(16-35-2)32-20-4-6-21(7-5-20)33-26-14-22(23(28)15-30-26)19-3-8-24(29)25(13-19)31-17-27(34)9-11-36-12-10-27/h3,8,13-15,18,20-21,31-32,34H,4-7,9-12,16-17H2,1-2H3,(H,30,33)/t18-,20?,21?/m1/s1.
What are the key properties of 4-[[5-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-fluoroanilino]methyl]oxan-4-ol?
4-[[5-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-fluoroanilino]methyl]oxan-4-ol has a molecular weight of 521.08 g/mol, XLogP of 4.84, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-fluoroanilino]methyl]oxan-4-ol is sourced from PubChem (CID 67689933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).