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

C22H29N5O5 — CID 58570777

IUPAC(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-(2-methoxyethylamino)-6-methyl-5-(5-methylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCOCCNc1nc(C)c(-c2cc3cc(C)ncc3o2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C22H29N5O5/c1-11-6-13-8-16(32-17(13)9-24-11)18-12(2)25-22(23-4-5-31-3)27-21(18)26-15-7-14(10-28)19(29)20(15)30/h6,8-9,14-15,19-20,28-30H,4-5,7,10H2,1-3H3,(H2,23,25,26,27)/t14-,15-,19-,20+/m1/s1
InChIKeyLWHRKXGUQMCMIR-IONDEXAJSA-N
MW443.50 g/mol
LogP1.47
Rot. Bonds8

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

(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-(2-methoxyethylamino)-6-methyl-5-(5-methylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 58570777) has the molecular formula C22H29N5O5 and a molecular weight of 443.50 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-(2-methoxyethylamino)-6-methyl-5-(5-methylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-(2-methoxyethylamino)-6-methyl-5-(5-methylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
PubChem CID58570777
Molecular FormulaC22H29N5O5
Molecular Weight443.50 g/mol
Exact Mass443.22
IUPAC Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-(2-methoxyethylamino)-6-methyl-5-(5-methylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCOCCNc1nc(C)c(-c2cc3cc(C)ncc3o2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C22H29N5O5/c1-11-6-13-8-16(32-17(13)9-24-11)18-12(2)25-22(23-4-5-31-3)27-21(18)26-15-7-14(10-28)19(29)20(15)30/h6,8-9,14-15,19-20,28-30H,4-5,7,10H2,1-3H3,(H2,23,25,26,27)/t14-,15-,19-,20+/m1/s1
InChIKeyLWHRKXGUQMCMIR-IONDEXAJSA-N
XLogP1.47
TPSA145.79 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 51.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-(2-methoxyethylamino)-6-methyl-5-(5-methylfuro[2,3-c]pyridin-2-yl)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-[[2-(2-methoxyethylamino)-6-methyl-5-(5-methylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-(2-methoxyethylamino)-6-methyl-5-(5-methylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 58570777) is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-(2-methoxyethylamino)-6-methyl-5-(5-methylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-(2-methoxyethylamino)-6-methyl-5-(5-methylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-(2-methoxyethylamino)-6-methyl-5-(5-methylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is COCCNc1nc(C)c(-c2cc3cc(C)ncc3o2)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-[[2-(2-methoxyethylamino)-6-methyl-5-(5-methylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The InChIKey is LWHRKXGUQMCMIR-IONDEXAJSA-N. The full InChI is InChI=1S/C22H29N5O5/c1-11-6-13-8-16(32-17(13)9-24-11)18-12(2)25-22(23-4-5-31-3)27-21(18)26-15-7-14(10-28)19(29)20(15)30/h6,8-9,14-15,19-20,28-30H,4-5,7,10H2,1-3H3,(H2,23,25,26,27)/t14-,15-,19-,20+/m1/s1.
What are the key properties of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-(2-methoxyethylamino)-6-methyl-5-(5-methylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-(2-methoxyethylamino)-6-methyl-5-(5-methylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 443.50 g/mol, XLogP of 1.47, 8 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-[[2-(2-methoxyethylamino)-6-methyl-5-(5-methylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 58570777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).