4-[(3,4-difluorophenyl)methylamino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol

C21H27F2N3O3 — CID 162886091

IUPAC4-[(3,4-difluorophenyl)methylamino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol
SMILESCOCCc1nccc(CC2C(NCc3ccc(F)c(F)c3)CC(O)C2CO)n1
InChIInChI=1S/C21H27F2N3O3/c1-29-7-5-21-24-6-4-14(26-21)9-15-16(12-27)20(28)10-19(15)25-11-13-2-3-17(22)18(23)8-13/h2-4,6,8,15-16,19-20,25,27-28H,5,7,9-12H2,1H3
InChIKeySTSCHVHNAJUZEP-UHFFFAOYSA-N
MW407.46 g/mol
LogP1.63
Rot. Bonds9

About 4-[(3,4-difluorophenyl)methylamino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol

4-[(3,4-difluorophenyl)methylamino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol (PubChem CID 162886091) has the molecular formula C21H27F2N3O3 and a molecular weight of 407.46 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)methylamino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)methylamino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol
PubChem CID162886091
Molecular FormulaC21H27F2N3O3
Molecular Weight407.46 g/mol
Exact Mass407.20
IUPAC Name4-[(3,4-difluorophenyl)methylamino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol
SMILESCOCCc1nccc(CC2C(NCc3ccc(F)c(F)c3)CC(O)C2CO)n1
InChIInChI=1S/C21H27F2N3O3/c1-29-7-5-21-24-6-4-14(26-21)9-15-16(12-27)20(28)10-19(15)25-11-13-2-3-17(22)18(23)8-13/h2-4,6,8,15-16,19-20,25,27-28H,5,7,9-12H2,1H3
InChIKeySTSCHVHNAJUZEP-UHFFFAOYSA-N
XLogP1.63
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(3,4-difluorophenyl)methylamino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol with MolForge

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Related Compounds

[(1S,2S,4R)-2-hydroxy-4-[[6-(2-phenylethyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 59671343
US10709709, Example 35
CID 132205205
US10709709, Example 36
CID 132205155
US10709709, Example 33
CID 132205359
US10709709, Example 34
CID 132205154
(1R,2S)-1-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}indan-2-ol
CID 56874678
(1R,2S,3R,4R)-4-(dimethylamino)-3-[[2-(2-fluorophenyl)pyrimidin-4-yl]methyl]-2-(hydroxymethyl)cyclopentan-1-ol
CID 129602623
1-[4-[[(1R,2R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopentyl]amino]piperidin-1-yl]ethanone
CID 129602650
(1R,2S,3R,4R)-4-[(4-fluorophenyl)methylamino]-2-(hydroxymethyl)-3-[(2-propan-2-ylpyrimidin-4-yl)methyl]cyclopentan-1-ol
CID 129602657
(1R,2S,3R,4R)-3-[(2-cyclopropylpyrimidin-4-yl)methyl]-4-[(4-fluorophenyl)methylamino]-2-(hydroxymethyl)cyclopentan-1-ol
CID 129602744
(1R,2S,3R,4R)-4-[(3,4-difluorophenyl)methylamino]-2-(hydroxymethyl)-3-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]cyclopentan-1-ol
CID 129602799
(1R,2S,3R,4R)-3-[[2-(2-fluorophenyl)pyrimidin-4-yl]methyl]-2-(hydroxymethyl)-4-[(2-methylphenyl)methylamino]cyclopentan-1-ol
CID 129602865

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)methylamino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol?
The IUPAC name of 4-[(3,4-difluorophenyl)methylamino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol (CID 162886091) is 4-[(3,4-difluorophenyl)methylamino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol.
What is the SMILES notation for 4-[(3,4-difluorophenyl)methylamino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol?
The canonical SMILES for 4-[(3,4-difluorophenyl)methylamino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol is COCCc1nccc(CC2C(NCc3ccc(F)c(F)c3)CC(O)C2CO)n1.
What is the InChIKey of 4-[(3,4-difluorophenyl)methylamino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol?
The InChIKey is STSCHVHNAJUZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O3/c1-29-7-5-21-24-6-4-14(26-21)9-15-16(12-27)20(28)10-19(15)25-11-13-2-3-17(22)18(23)8-13/h2-4,6,8,15-16,19-20,25,27-28H,5,7,9-12H2,1H3.
What are the key properties of 4-[(3,4-difluorophenyl)methylamino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol?
4-[(3,4-difluorophenyl)methylamino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol has a molecular weight of 407.46 g/mol, XLogP of 1.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)methylamino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol is sourced from PubChem (CID 162886091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).