2-chloro-4-(pyridin-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C13H9ClN6 — CID 134480773

IUPAC2-chloro-4-(pyridin-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1c[nH]c2nc(Cl)nc(NCc3ccncc3)c12
InChIInChI=1S/C13H9ClN6/c14-13-19-11(17-6-8-1-3-16-4-2-8)10-9(5-15)7-18-12(10)20-13/h1-4,7H,6H2,(H2,17,18,19,20)
InChIKeySWHLMHMLLYPXIC-UHFFFAOYSA-N
MW284.71 g/mol
LogP2.49
Rot. Bonds3

About 2-chloro-4-(pyridin-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

2-chloro-4-(pyridin-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 134480773) has the molecular formula C13H9ClN6 and a molecular weight of 284.71 g/mol. Its IUPAC name is 2-chloro-4-(pyridin-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-(pyridin-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID134480773
Molecular FormulaC13H9ClN6
Molecular Weight284.71 g/mol
Exact Mass284.06
IUPAC Name2-chloro-4-(pyridin-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1c[nH]c2nc(Cl)nc(NCc3ccncc3)c12
InChIInChI=1S/C13H9ClN6/c14-13-19-11(17-6-8-1-3-16-4-2-8)10-9(5-15)7-18-12(10)20-13/h1-4,7H,6H2,(H2,17,18,19,20)
InChIKeySWHLMHMLLYPXIC-UHFFFAOYSA-N
XLogP2.49
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.71
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(pyridin-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 2-chloro-4-(pyridin-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 134480773) is 2-chloro-4-(pyridin-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-chloro-4-(pyridin-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-chloro-4-(pyridin-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is N#Cc1c[nH]c2nc(Cl)nc(NCc3ccncc3)c12.
What is the InChIKey of 2-chloro-4-(pyridin-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is SWHLMHMLLYPXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN6/c14-13-19-11(17-6-8-1-3-16-4-2-8)10-9(5-15)7-18-12(10)20-13/h1-4,7H,6H2,(H2,17,18,19,20).
What are the key properties of 2-chloro-4-(pyridin-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
2-chloro-4-(pyridin-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 284.71 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(pyridin-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 134480773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).