N-(oxan-4-yl)-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C17H18N4O — CID 171513232

IUPACN-(oxan-4-yl)-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESc1ccc(-c2cc3c(NC4CCOCC4)ncnc3[nH]2)cc1
InChIInChI=1S/C17H18N4O/c1-2-4-12(5-3-1)15-10-14-16(18-11-19-17(14)21-15)20-13-6-8-22-9-7-13/h1-5,10-11,13H,6-9H2,(H2,18,19,20,21)
InChIKeyGJLZSAYTHSGEED-UHFFFAOYSA-N
MW294.36 g/mol
LogP3.22
Rot. Bonds3

About N-(oxan-4-yl)-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-(oxan-4-yl)-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 171513232) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is N-(oxan-4-yl)-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(oxan-4-yl)-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID171513232
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC NameN-(oxan-4-yl)-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESc1ccc(-c2cc3c(NC4CCOCC4)ncnc3[nH]2)cc1
InChIInChI=1S/C17H18N4O/c1-2-4-12(5-3-1)15-10-14-16(18-11-19-17(14)21-15)20-13-6-8-22-9-7-13/h1-5,10-11,13H,6-9H2,(H2,18,19,20,21)
InChIKeyGJLZSAYTHSGEED-UHFFFAOYSA-N
XLogP3.22
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(oxan-4-yl)-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(oxan-4-yl)-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 171513232) is N-(oxan-4-yl)-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(oxan-4-yl)-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(oxan-4-yl)-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is c1ccc(-c2cc3c(NC4CCOCC4)ncnc3[nH]2)cc1.
What is the InChIKey of N-(oxan-4-yl)-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is GJLZSAYTHSGEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c1-2-4-12(5-3-1)15-10-14-16(18-11-19-17(14)21-15)20-13-6-8-22-9-7-13/h1-5,10-11,13H,6-9H2,(H2,18,19,20,21).
What are the key properties of N-(oxan-4-yl)-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-(oxan-4-yl)-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 294.36 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-yl)-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 171513232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).