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

C23H30ClN5O5 — CID 58570971

IUPAC(1R,2S,3R,5R)-3-[[6-chloro-2-(2-ethoxyethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCCOCCNc1nc(Cl)c(-c2cc3cc(CC)ncc3o2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C23H30ClN5O5/c1-3-14-7-12-9-16(34-17(12)10-26-14)18-21(24)28-23(25-5-6-33-4-2)29-22(18)27-15-8-13(11-30)19(31)20(15)32/h7,9-10,13,15,19-20,30-32H,3-6,8,11H2,1-2H3,(H2,25,27,28,29)/t13-,15-,19-,20+/m1/s1
InChIKeyCNMPQKVSSSVVIJ-JNZMBRMSSA-N
MW491.98 g/mol
LogP2.46
Rot. Bonds10

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

(1R,2S,3R,5R)-3-[[6-chloro-2-(2-ethoxyethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 58570971) has the molecular formula C23H30ClN5O5 and a molecular weight of 491.98 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[6-chloro-2-(2-ethoxyethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[6-chloro-2-(2-ethoxyethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID58570971
Molecular FormulaC23H30ClN5O5
Molecular Weight491.98 g/mol
Exact Mass491.19
IUPAC Name(1R,2S,3R,5R)-3-[[6-chloro-2-(2-ethoxyethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCCOCCNc1nc(Cl)c(-c2cc3cc(CC)ncc3o2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C23H30ClN5O5/c1-3-14-7-12-9-16(34-17(12)10-26-14)18-21(24)28-23(25-5-6-33-4-2)29-22(18)27-15-8-13(11-30)19(31)20(15)32/h7,9-10,13,15,19-20,30-32H,3-6,8,11H2,1-2H3,(H2,25,27,28,29)/t13-,15-,19-,20+/m1/s1
InChIKeyCNMPQKVSSSVVIJ-JNZMBRMSSA-N
XLogP2.46
TPSA145.79 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 52.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,5R)-3-[[6-chloro-2-(2-ethoxyethylamino)-5-(5-ethylfuro[2,3-c]pyridin-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-[[6-chloro-2-(2-ethoxyethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[6-chloro-2-(2-ethoxyethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 58570971) is (1R,2S,3R,5R)-3-[[6-chloro-2-(2-ethoxyethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[6-chloro-2-(2-ethoxyethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[6-chloro-2-(2-ethoxyethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is CCOCCNc1nc(Cl)c(-c2cc3cc(CC)ncc3o2)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-[[6-chloro-2-(2-ethoxyethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is CNMPQKVSSSVVIJ-JNZMBRMSSA-N. The full InChI is InChI=1S/C23H30ClN5O5/c1-3-14-7-12-9-16(34-17(12)10-26-14)18-21(24)28-23(25-5-6-33-4-2)29-22(18)27-15-8-13(11-30)19(31)20(15)32/h7,9-10,13,15,19-20,30-32H,3-6,8,11H2,1-2H3,(H2,25,27,28,29)/t13-,15-,19-,20+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[6-chloro-2-(2-ethoxyethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[6-chloro-2-(2-ethoxyethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 491.98 g/mol, XLogP of 2.46, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[6-chloro-2-(2-ethoxyethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 58570971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).