(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[5-(5-methoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol

C21H27N5O5 — CID 58570818

IUPAC(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[5-(5-methoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCNc1nc(C)c(-c2cc3cc(OC)nc(C)c3o2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C21H27N5O5/c1-9-16(14-6-11-7-15(30-4)23-10(2)19(11)31-14)20(26-21(22-3)24-9)25-13-5-12(8-27)17(28)18(13)29/h6-7,12-13,17-18,27-29H,5,8H2,1-4H3,(H2,22,24,25,26)/t12-,13-,17-,18+/m1/s1
InChIKeyICFHUJWCGRLLDG-HLNSBACISA-N
MW429.48 g/mol
LogP1.47
Rot. Bonds6

About (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[5-(5-methoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol

(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[5-(5-methoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 58570818) has the molecular formula C21H27N5O5 and a molecular weight of 429.48 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[5-(5-methoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[5-(5-methoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
PubChem CID58570818
Molecular FormulaC21H27N5O5
Molecular Weight429.48 g/mol
Exact Mass429.20
IUPAC Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[5-(5-methoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCNc1nc(C)c(-c2cc3cc(OC)nc(C)c3o2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C21H27N5O5/c1-9-16(14-6-11-7-15(30-4)23-10(2)19(11)31-14)20(26-21(22-3)24-9)25-13-5-12(8-27)17(28)18(13)29/h6-7,12-13,17-18,27-29H,5,8H2,1-4H3,(H2,22,24,25,26)/t12-,13-,17-,18+/m1/s1
InChIKeyICFHUJWCGRLLDG-HLNSBACISA-N
XLogP1.47
TPSA145.79 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 51.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[5-(5-methoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[5-(5-methoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[5-(5-methoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 58570818) is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[5-(5-methoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[5-(5-methoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[5-(5-methoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is CNc1nc(C)c(-c2cc3cc(OC)nc(C)c3o2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[5-(5-methoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The InChIKey is ICFHUJWCGRLLDG-HLNSBACISA-N. The full InChI is InChI=1S/C21H27N5O5/c1-9-16(14-6-11-7-15(30-4)23-10(2)19(11)31-14)20(26-21(22-3)24-9)25-13-5-12(8-27)17(28)18(13)29/h6-7,12-13,17-18,27-29H,5,8H2,1-4H3,(H2,22,24,25,26)/t12-,13-,17-,18+/m1/s1.
What are the key properties of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[5-(5-methoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[5-(5-methoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 429.48 g/mol, XLogP of 1.47, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[5-(5-methoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 58570818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).