[3-[[2-amino-6-chloro-5-(5,6-difluoro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol

C20H21ClF2N4O2 — CID 91038497

IUPAC[3-[[2-amino-6-chloro-5-(5,6-difluoro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
SMILESCC1C(CO)CCC1(C)Nc1nc(N)nc(Cl)c1-c1cc2cc(F)c(F)cc2o1
InChIInChI=1S/C20H21ClF2N4O2/c1-9-10(8-28)3-4-20(9,2)27-18-16(17(21)25-19(24)26-18)15-6-11-5-12(22)13(23)7-14(11)29-15/h5-7,9-10,28H,3-4,8H2,1-2H3,(H3,24,25,26,27)
InChIKeySDWJXKZFLHTYHG-UHFFFAOYSA-N
MW422.86 g/mol
LogP4.61
Rot. Bonds4

About [3-[[2-amino-6-chloro-5-(5,6-difluoro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol

[3-[[2-amino-6-chloro-5-(5,6-difluoro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol (PubChem CID 91038497) has the molecular formula C20H21ClF2N4O2 and a molecular weight of 422.86 g/mol. Its IUPAC name is [3-[[2-amino-6-chloro-5-(5,6-difluoro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol.

Molecular Properties

Compound Name[3-[[2-amino-6-chloro-5-(5,6-difluoro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
PubChem CID91038497
Molecular FormulaC20H21ClF2N4O2
Molecular Weight422.86 g/mol
Exact Mass422.13
IUPAC Name[3-[[2-amino-6-chloro-5-(5,6-difluoro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
SMILESCC1C(CO)CCC1(C)Nc1nc(N)nc(Cl)c1-c1cc2cc(F)c(F)cc2o1
InChIInChI=1S/C20H21ClF2N4O2/c1-9-10(8-28)3-4-20(9,2)27-18-16(17(21)25-19(24)26-18)15-6-11-5-12(22)13(23)7-14(11)29-15/h5-7,9-10,28H,3-4,8H2,1-2H3,(H3,24,25,26,27)
InChIKeySDWJXKZFLHTYHG-UHFFFAOYSA-N
XLogP4.61
TPSA97.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.86
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-amino-6-chloro-5-(5,6-difluoro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?
The IUPAC name of [3-[[2-amino-6-chloro-5-(5,6-difluoro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol (CID 91038497) is [3-[[2-amino-6-chloro-5-(5,6-difluoro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol.
What is the SMILES notation for [3-[[2-amino-6-chloro-5-(5,6-difluoro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?
The canonical SMILES for [3-[[2-amino-6-chloro-5-(5,6-difluoro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol is CC1C(CO)CCC1(C)Nc1nc(N)nc(Cl)c1-c1cc2cc(F)c(F)cc2o1.
What is the InChIKey of [3-[[2-amino-6-chloro-5-(5,6-difluoro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?
The InChIKey is SDWJXKZFLHTYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2N4O2/c1-9-10(8-28)3-4-20(9,2)27-18-16(17(21)25-19(24)26-18)15-6-11-5-12(22)13(23)7-14(11)29-15/h5-7,9-10,28H,3-4,8H2,1-2H3,(H3,24,25,26,27).
What are the key properties of [3-[[2-amino-6-chloro-5-(5,6-difluoro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?
[3-[[2-amino-6-chloro-5-(5,6-difluoro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol has a molecular weight of 422.86 g/mol, XLogP of 4.61, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-amino-6-chloro-5-(5,6-difluoro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol is sourced from PubChem (CID 91038497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).