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

C24H33N5O4 — CID 70919396

IUPAC(1S,2R,3R)-3-(hydroxymethyl)-5-[[6-methyl-5-(5-methylfuro[2,3-c]pyridin-2-yl)-2-(pentylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCCCCCNc1nc(C)c(-c2cc3cc(C)ncc3o2)c(NC2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C24H33N5O4/c1-4-5-6-7-25-24-27-14(3)20(18-10-15-8-13(2)26-11-19(15)33-18)23(29-24)28-17-9-16(12-30)21(31)22(17)32/h8,10-11,16-17,21-22,30-32H,4-7,9,12H2,1-3H3,(H2,25,27,28,29)/t16-,17?,21-,22+/m1/s1
InChIKeyZDUAUSSFXKAJHG-APEOXATMSA-N
MW455.56 g/mol
LogP3.02
Rot. Bonds9

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

(1S,2R,3R)-3-(hydroxymethyl)-5-[[6-methyl-5-(5-methylfuro[2,3-c]pyridin-2-yl)-2-(pentylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 70919396) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is (1S,2R,3R)-3-(hydroxymethyl)-5-[[6-methyl-5-(5-methylfuro[2,3-c]pyridin-2-yl)-2-(pentylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R)-3-(hydroxymethyl)-5-[[6-methyl-5-(5-methylfuro[2,3-c]pyridin-2-yl)-2-(pentylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
PubChem CID70919396
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC Name(1S,2R,3R)-3-(hydroxymethyl)-5-[[6-methyl-5-(5-methylfuro[2,3-c]pyridin-2-yl)-2-(pentylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCCCCCNc1nc(C)c(-c2cc3cc(C)ncc3o2)c(NC2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C24H33N5O4/c1-4-5-6-7-25-24-27-14(3)20(18-10-15-8-13(2)26-11-19(15)33-18)23(29-24)28-17-9-16(12-30)21(31)22(17)32/h8,10-11,16-17,21-22,30-32H,4-7,9,12H2,1-3H3,(H2,25,27,28,29)/t16-,17?,21-,22+/m1/s1
InChIKeyZDUAUSSFXKAJHG-APEOXATMSA-N
XLogP3.02
TPSA136.56 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,2R,3R)-3-(hydroxymethyl)-5-[[6-methyl-5-(5-methylfuro[2,3-c]pyridin-2-yl)-2-(pentylamino)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)-3-(hydroxymethyl)-5-[[6-methyl-5-(5-methylfuro[2,3-c]pyridin-2-yl)-2-(pentylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R)-3-(hydroxymethyl)-5-[[6-methyl-5-(5-methylfuro[2,3-c]pyridin-2-yl)-2-(pentylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 70919396) is (1S,2R,3R)-3-(hydroxymethyl)-5-[[6-methyl-5-(5-methylfuro[2,3-c]pyridin-2-yl)-2-(pentylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R)-3-(hydroxymethyl)-5-[[6-methyl-5-(5-methylfuro[2,3-c]pyridin-2-yl)-2-(pentylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R)-3-(hydroxymethyl)-5-[[6-methyl-5-(5-methylfuro[2,3-c]pyridin-2-yl)-2-(pentylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is CCCCCNc1nc(C)c(-c2cc3cc(C)ncc3o2)c(NC2C[C@H](CO)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of (1S,2R,3R)-3-(hydroxymethyl)-5-[[6-methyl-5-(5-methylfuro[2,3-c]pyridin-2-yl)-2-(pentylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The InChIKey is ZDUAUSSFXKAJHG-APEOXATMSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-4-5-6-7-25-24-27-14(3)20(18-10-15-8-13(2)26-11-19(15)33-18)23(29-24)28-17-9-16(12-30)21(31)22(17)32/h8,10-11,16-17,21-22,30-32H,4-7,9,12H2,1-3H3,(H2,25,27,28,29)/t16-,17?,21-,22+/m1/s1.
What are the key properties of (1S,2R,3R)-3-(hydroxymethyl)-5-[[6-methyl-5-(5-methylfuro[2,3-c]pyridin-2-yl)-2-(pentylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
(1S,2R,3R)-3-(hydroxymethyl)-5-[[6-methyl-5-(5-methylfuro[2,3-c]pyridin-2-yl)-2-(pentylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 455.56 g/mol, XLogP of 3.02, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-3-(hydroxymethyl)-5-[[6-methyl-5-(5-methylfuro[2,3-c]pyridin-2-yl)-2-(pentylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 70919396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).