(1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C21H27N5O4 — CID 58571141

IUPAC(1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCCc1cc2cc(-c3c(C)nc(NC)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2cn1
InChIInChI=1S/C21H27N5O4/c1-4-13-5-11-7-15(30-16(11)8-23-13)17-10(2)24-21(22-3)26-20(17)25-14-6-12(9-27)18(28)19(14)29/h5,7-8,12,14,18-19,27-29H,4,6,9H2,1-3H3,(H2,22,24,25,26)/t12-,14-,18-,19+/m1/s1
InChIKeyKOILPXZWGWGGIW-VOQHCJDSSA-N
MW413.48 g/mol
LogP1.71
Rot. Bonds6

About (1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 58571141) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID58571141
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name(1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCCc1cc2cc(-c3c(C)nc(NC)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2cn1
InChIInChI=1S/C21H27N5O4/c1-4-13-5-11-7-15(30-16(11)8-23-13)17-10(2)24-21(22-3)26-20(17)25-14-6-12(9-27)18(28)19(14)29/h5,7-8,12,14,18-19,27-29H,4,6,9H2,1-3H3,(H2,22,24,25,26)/t12-,14-,18-,19+/m1/s1
InChIKeyKOILPXZWGWGGIW-VOQHCJDSSA-N
XLogP1.71
TPSA136.56 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 51.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)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-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 58571141) is (1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is CCc1cc2cc(-c3c(C)nc(NC)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2cn1.
What is the InChIKey of (1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is KOILPXZWGWGGIW-VOQHCJDSSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-4-13-5-11-7-15(30-16(11)8-23-13)17-10(2)24-21(22-3)26-20(17)25-14-6-12(9-27)18(28)19(14)29/h5,7-8,12,14,18-19,27-29H,4,6,9H2,1-3H3,(H2,22,24,25,26)/t12-,14-,18-,19+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 413.48 g/mol, XLogP of 1.71, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 58571141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).