2-(oxan-4-ylamino)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one

C16H17N5O2 — CID 135962822

IUPAC2-(oxan-4-ylamino)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one
SMILESO=c1cc(-c2c[nH]c3ncccc23)nc(NC2CCOCC2)[nH]1
InChIInChI=1S/C16H17N5O2/c22-14-8-13(12-9-18-15-11(12)2-1-5-17-15)20-16(21-14)19-10-3-6-23-7-4-10/h1-2,5,8-10H,3-4,6-7H2,(H,17,18)(H2,19,20,21,22)
InChIKeyJRYZKNITVQQTFF-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.90
Rot. Bonds3

About 2-(oxan-4-ylamino)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one

2-(oxan-4-ylamino)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one (PubChem CID 135962822) has the molecular formula C16H17N5O2 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-(oxan-4-ylamino)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(oxan-4-ylamino)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one
PubChem CID135962822
Molecular FormulaC16H17N5O2
Molecular Weight311.34 g/mol
Exact Mass311.14
IUPAC Name2-(oxan-4-ylamino)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one
SMILESO=c1cc(-c2c[nH]c3ncccc23)nc(NC2CCOCC2)[nH]1
InChIInChI=1S/C16H17N5O2/c22-14-8-13(12-9-18-15-11(12)2-1-5-17-15)20-16(21-14)19-10-3-6-23-7-4-10/h1-2,5,8-10H,3-4,6-7H2,(H,17,18)(H2,19,20,21,22)
InChIKeyJRYZKNITVQQTFF-UHFFFAOYSA-N
XLogP1.90
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylamino)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(oxan-4-ylamino)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one (CID 135962822) is 2-(oxan-4-ylamino)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(oxan-4-ylamino)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(oxan-4-ylamino)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one is O=c1cc(-c2c[nH]c3ncccc23)nc(NC2CCOCC2)[nH]1.
What is the InChIKey of 2-(oxan-4-ylamino)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one?
The InChIKey is JRYZKNITVQQTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c22-14-8-13(12-9-18-15-11(12)2-1-5-17-15)20-16(21-14)19-10-3-6-23-7-4-10/h1-2,5,8-10H,3-4,6-7H2,(H,17,18)(H2,19,20,21,22).
What are the key properties of 2-(oxan-4-ylamino)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one?
2-(oxan-4-ylamino)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one has a molecular weight of 311.34 g/mol, XLogP of 1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylamino)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135962822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).