[(1S,2R,3S)-3-[[2-(2-ethoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol

C25H32F3N5O3 — CID 162587051

IUPAC[(1S,2R,3S)-3-[[2-(2-ethoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
SMILESCCOCCNc1nc(C)c(-c2cc3cc(C(F)(F)F)ncc3o2)c(N[C@@]2(C)CC[C@H](CO)[C@H]2C)n1
InChIInChI=1S/C25H32F3N5O3/c1-5-35-9-8-29-23-31-15(3)21(22(32-23)33-24(4)7-6-16(13-34)14(24)2)18-10-17-11-20(25(26,27)28)30-12-19(17)36-18/h10-12,14,16,34H,5-9,13H2,1-4H3,(H2,29,31,32,33)/t14-,16-,24+/m1/s1
InChIKeyYPLKVTVFNNCJSX-WDNXAPGXSA-N
MW507.56 g/mol
LogP5.27
Rot. Bonds9

About [(1S,2R,3S)-3-[[2-(2-ethoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol

[(1S,2R,3S)-3-[[2-(2-ethoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol (PubChem CID 162587051) has the molecular formula C25H32F3N5O3 and a molecular weight of 507.56 g/mol. Its IUPAC name is [(1S,2R,3S)-3-[[2-(2-ethoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol.

Molecular Properties

Compound Name[(1S,2R,3S)-3-[[2-(2-ethoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
PubChem CID162587051
Molecular FormulaC25H32F3N5O3
Molecular Weight507.56 g/mol
Exact Mass507.25
IUPAC Name[(1S,2R,3S)-3-[[2-(2-ethoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
SMILESCCOCCNc1nc(C)c(-c2cc3cc(C(F)(F)F)ncc3o2)c(N[C@@]2(C)CC[C@H](CO)[C@H]2C)n1
InChIInChI=1S/C25H32F3N5O3/c1-5-35-9-8-29-23-31-15(3)21(22(32-23)33-24(4)7-6-16(13-34)14(24)2)18-10-17-11-20(25(26,27)28)30-12-19(17)36-18/h10-12,14,16,34H,5-9,13H2,1-4H3,(H2,29,31,32,33)/t14-,16-,24+/m1/s1
InChIKeyYPLKVTVFNNCJSX-WDNXAPGXSA-N
XLogP5.27
TPSA105.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.56
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S)-3-[[2-(2-ethoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S)-3-[[2-(2-ethoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?
The IUPAC name of [(1S,2R,3S)-3-[[2-(2-ethoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol (CID 162587051) is [(1S,2R,3S)-3-[[2-(2-ethoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol.
What is the SMILES notation for [(1S,2R,3S)-3-[[2-(2-ethoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?
The canonical SMILES for [(1S,2R,3S)-3-[[2-(2-ethoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol is CCOCCNc1nc(C)c(-c2cc3cc(C(F)(F)F)ncc3o2)c(N[C@@]2(C)CC[C@H](CO)[C@H]2C)n1.
What is the InChIKey of [(1S,2R,3S)-3-[[2-(2-ethoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?
The InChIKey is YPLKVTVFNNCJSX-WDNXAPGXSA-N. The full InChI is InChI=1S/C25H32F3N5O3/c1-5-35-9-8-29-23-31-15(3)21(22(32-23)33-24(4)7-6-16(13-34)14(24)2)18-10-17-11-20(25(26,27)28)30-12-19(17)36-18/h10-12,14,16,34H,5-9,13H2,1-4H3,(H2,29,31,32,33)/t14-,16-,24+/m1/s1.
What are the key properties of [(1S,2R,3S)-3-[[2-(2-ethoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?
[(1S,2R,3S)-3-[[2-(2-ethoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol has a molecular weight of 507.56 g/mol, XLogP of 5.27, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S)-3-[[2-(2-ethoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol is sourced from PubChem (CID 162587051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).