5-(2-methyloxan-4-yl)-4-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine

C17H24N4O2 — CID 177243225

IUPAC5-(2-methyloxan-4-yl)-4-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine
SMILESCC1CC(c2c[nH]c3ncnc(O[C@H]4CN[C@@H](C)C4)c23)CCO1
InChIInChI=1S/C17H24N4O2/c1-10-5-13(7-18-10)23-17-15-14(8-19-16(15)20-9-21-17)12-3-4-22-11(2)6-12/h8-13,18H,3-7H2,1-2H3,(H,19,20,21)/t10-,11?,12?,13+/m0/s1
InChIKeyGXHJTUMJOUKQPU-YWPUVAFDSA-N
MW316.41 g/mol
LogP2.37
Rot. Bonds3

About 5-(2-methyloxan-4-yl)-4-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine

5-(2-methyloxan-4-yl)-4-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 177243225) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 5-(2-methyloxan-4-yl)-4-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-(2-methyloxan-4-yl)-4-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID177243225
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name5-(2-methyloxan-4-yl)-4-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine
SMILESCC1CC(c2c[nH]c3ncnc(O[C@H]4CN[C@@H](C)C4)c23)CCO1
InChIInChI=1S/C17H24N4O2/c1-10-5-13(7-18-10)23-17-15-14(8-19-16(15)20-9-21-17)12-3-4-22-11(2)6-12/h8-13,18H,3-7H2,1-2H3,(H,19,20,21)/t10-,11?,12?,13+/m0/s1
InChIKeyGXHJTUMJOUKQPU-YWPUVAFDSA-N
XLogP2.37
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methyloxan-4-yl)-4-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 5-(2-methyloxan-4-yl)-4-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine (CID 177243225) is 5-(2-methyloxan-4-yl)-4-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 5-(2-methyloxan-4-yl)-4-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 5-(2-methyloxan-4-yl)-4-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine is CC1CC(c2c[nH]c3ncnc(O[C@H]4CN[C@@H](C)C4)c23)CCO1.
What is the InChIKey of 5-(2-methyloxan-4-yl)-4-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is GXHJTUMJOUKQPU-YWPUVAFDSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-10-5-13(7-18-10)23-17-15-14(8-19-16(15)20-9-21-17)12-3-4-22-11(2)6-12/h8-13,18H,3-7H2,1-2H3,(H,19,20,21)/t10-,11?,12?,13+/m0/s1.
What are the key properties of 5-(2-methyloxan-4-yl)-4-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine?
5-(2-methyloxan-4-yl)-4-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 316.41 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyloxan-4-yl)-4-[(3R,5S)-5-methylpyrrolidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 177243225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).