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

C24H30F3N5O3 — CID 70919413

IUPAC[(1S,2S,3R,4R)-4-[[2-(2-methoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
SMILESCOCCNc1nc(C)c(-c2cc3cc(C(F)(F)F)ncc3o2)c(N[C@@H]2C[C@H](CO)[C@@H](C)[C@H]2C)n1
InChIInChI=1S/C24H30F3N5O3/c1-12-13(2)17(7-16(12)11-33)31-22-21(14(3)30-23(32-22)28-5-6-34-4)18-8-15-9-20(24(25,26)27)29-10-19(15)35-18/h8-10,12-13,16-17,33H,5-7,11H2,1-4H3,(H2,28,30,31,32)/t12-,13+,16+,17+/m0/s1
InChIKeyQKOXXNDUGBBDEA-NSNWQYSKSA-N
MW493.53 g/mol
LogP4.74
Rot. Bonds8

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

[(1S,2S,3R,4R)-4-[[2-(2-methoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol (PubChem CID 70919413) has the molecular formula C24H30F3N5O3 and a molecular weight of 493.53 g/mol. Its IUPAC name is [(1S,2S,3R,4R)-4-[[2-(2-methoxyethylamino)-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,2S,3R,4R)-4-[[2-(2-methoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
PubChem CID70919413
Molecular FormulaC24H30F3N5O3
Molecular Weight493.53 g/mol
Exact Mass493.23
IUPAC Name[(1S,2S,3R,4R)-4-[[2-(2-methoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
SMILESCOCCNc1nc(C)c(-c2cc3cc(C(F)(F)F)ncc3o2)c(N[C@@H]2C[C@H](CO)[C@@H](C)[C@H]2C)n1
InChIInChI=1S/C24H30F3N5O3/c1-12-13(2)17(7-16(12)11-33)31-22-21(14(3)30-23(32-22)28-5-6-34-4)18-8-15-9-20(24(25,26)27)29-10-19(15)35-18/h8-10,12-13,16-17,33H,5-7,11H2,1-4H3,(H2,28,30,31,32)/t12-,13+,16+,17+/m0/s1
InChIKeyQKOXXNDUGBBDEA-NSNWQYSKSA-N
XLogP4.74
TPSA105.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4R)-4-[[2-(2-methoxyethylamino)-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,2S,3R,4R)-4-[[2-(2-methoxyethylamino)-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,2S,3R,4R)-4-[[2-(2-methoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol (CID 70919413) is [(1S,2S,3R,4R)-4-[[2-(2-methoxyethylamino)-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,2S,3R,4R)-4-[[2-(2-methoxyethylamino)-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,2S,3R,4R)-4-[[2-(2-methoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol is COCCNc1nc(C)c(-c2cc3cc(C(F)(F)F)ncc3o2)c(N[C@@H]2C[C@H](CO)[C@@H](C)[C@H]2C)n1.
What is the InChIKey of [(1S,2S,3R,4R)-4-[[2-(2-methoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?
The InChIKey is QKOXXNDUGBBDEA-NSNWQYSKSA-N. The full InChI is InChI=1S/C24H30F3N5O3/c1-12-13(2)17(7-16(12)11-33)31-22-21(14(3)30-23(32-22)28-5-6-34-4)18-8-15-9-20(24(25,26)27)29-10-19(15)35-18/h8-10,12-13,16-17,33H,5-7,11H2,1-4H3,(H2,28,30,31,32)/t12-,13+,16+,17+/m0/s1.
What are the key properties of [(1S,2S,3R,4R)-4-[[2-(2-methoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?
[(1S,2S,3R,4R)-4-[[2-(2-methoxyethylamino)-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 493.53 g/mol, XLogP of 4.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R)-4-[[2-(2-methoxyethylamino)-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 70919413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).