N-(pyrimidin-4-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C12H9F3N6 — CID 155187541

IUPACN-(pyrimidin-4-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)c1c[nH]c2ncnc(NCc3ccncn3)c12
InChIInChI=1S/C12H9F3N6/c13-12(14,15)8-4-18-11-9(8)10(20-6-21-11)17-3-7-1-2-16-5-19-7/h1-2,4-6H,3H2,(H2,17,18,20,21)
InChIKeyIIGKGEYEVNKGJD-UHFFFAOYSA-N
MW294.24 g/mol
LogP2.38
Rot. Bonds3

About N-(pyrimidin-4-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-(pyrimidin-4-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155187541) has the molecular formula C12H9F3N6 and a molecular weight of 294.24 g/mol. Its IUPAC name is N-(pyrimidin-4-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(pyrimidin-4-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID155187541
Molecular FormulaC12H9F3N6
Molecular Weight294.24 g/mol
Exact Mass294.08
IUPAC NameN-(pyrimidin-4-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)c1c[nH]c2ncnc(NCc3ccncn3)c12
InChIInChI=1S/C12H9F3N6/c13-12(14,15)8-4-18-11-9(8)10(20-6-21-11)17-3-7-1-2-16-5-19-7/h1-2,4-6H,3H2,(H2,17,18,20,21)
InChIKeyIIGKGEYEVNKGJD-UHFFFAOYSA-N
XLogP2.38
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(pyrimidin-4-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(pyrimidin-4-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 155187541) is N-(pyrimidin-4-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(pyrimidin-4-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(pyrimidin-4-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is FC(F)(F)c1c[nH]c2ncnc(NCc3ccncn3)c12.
What is the InChIKey of N-(pyrimidin-4-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is IIGKGEYEVNKGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N6/c13-12(14,15)8-4-18-11-9(8)10(20-6-21-11)17-3-7-1-2-16-5-19-7/h1-2,4-6H,3H2,(H2,17,18,20,21).
What are the key properties of N-(pyrimidin-4-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-(pyrimidin-4-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 294.24 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyrimidin-4-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155187541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).