2-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C12H13N5O — CID 167370979

IUPAC2-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1c[nH]c2nc(NC3CCOCC3)ncc12
InChIInChI=1S/C12H13N5O/c13-5-8-6-14-11-10(8)7-15-12(17-11)16-9-1-3-18-4-2-9/h6-7,9H,1-4H2,(H2,14,15,16,17)
InChIKeyVVUQHGBCBQIXQK-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.42
Rot. Bonds2

About 2-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

2-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 167370979) has the molecular formula C12H13N5O and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID167370979
Molecular FormulaC12H13N5O
Molecular Weight243.27 g/mol
Exact Mass243.11
IUPAC Name2-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1c[nH]c2nc(NC3CCOCC3)ncc12
InChIInChI=1S/C12H13N5O/c13-5-8-6-14-11-10(8)7-15-12(17-11)16-9-1-3-18-4-2-9/h6-7,9H,1-4H2,(H2,14,15,16,17)
InChIKeyVVUQHGBCBQIXQK-UHFFFAOYSA-N
XLogP1.42
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 2-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 167370979) is 2-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is N#Cc1c[nH]c2nc(NC3CCOCC3)ncc12.
What is the InChIKey of 2-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is VVUQHGBCBQIXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O/c13-5-8-6-14-11-10(8)7-15-12(17-11)16-9-1-3-18-4-2-9/h6-7,9H,1-4H2,(H2,14,15,16,17).
What are the key properties of 2-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
2-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 243.27 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 167370979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).