(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(5,7-difluoro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C18H17ClF2N4O4 — CID 58570957

IUPAC(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(5,7-difluoro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESNc1nc(Cl)c(-c2cc3cc(F)cc(F)c3o2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C18H17ClF2N4O4/c19-16-12(11-3-6-1-8(20)4-9(21)15(6)29-11)17(25-18(22)24-16)23-10-2-7(5-26)13(27)14(10)28/h1,3-4,7,10,13-14,26-28H,2,5H2,(H3,22,23,24,25)/t7-,10-,13-,14+/m1/s1
InChIKeyUBKPKCHTILFCLS-WOJZAVQGSA-N
MW426.81 g/mol
LogP1.92
Rot. Bonds4

About (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(5,7-difluoro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(5,7-difluoro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 58570957) has the molecular formula C18H17ClF2N4O4 and a molecular weight of 426.81 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(5,7-difluoro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(5,7-difluoro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID58570957
Molecular FormulaC18H17ClF2N4O4
Molecular Weight426.81 g/mol
Exact Mass426.09
IUPAC Name(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(5,7-difluoro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESNc1nc(Cl)c(-c2cc3cc(F)cc(F)c3o2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C18H17ClF2N4O4/c19-16-12(11-3-6-1-8(20)4-9(21)15(6)29-11)17(25-18(22)24-16)23-10-2-7(5-26)13(27)14(10)28/h1,3-4,7,10,13-14,26-28H,2,5H2,(H3,22,23,24,25)/t7-,10-,13-,14+/m1/s1
InChIKeyUBKPKCHTILFCLS-WOJZAVQGSA-N
XLogP1.92
TPSA137.66 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.81
LogP ≤ 51.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(5,7-difluoro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(5,7-difluoro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(5,7-difluoro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 58570957) is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(5,7-difluoro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(5,7-difluoro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(5,7-difluoro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Nc1nc(Cl)c(-c2cc3cc(F)cc(F)c3o2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(5,7-difluoro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is UBKPKCHTILFCLS-WOJZAVQGSA-N. The full InChI is InChI=1S/C18H17ClF2N4O4/c19-16-12(11-3-6-1-8(20)4-9(21)15(6)29-11)17(25-18(22)24-16)23-10-2-7(5-26)13(27)14(10)28/h1,3-4,7,10,13-14,26-28H,2,5H2,(H3,22,23,24,25)/t7-,10-,13-,14+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(5,7-difluoro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(5,7-difluoro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 426.81 g/mol, XLogP of 1.92, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(5,7-difluoro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 58570957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).