4-[1-(2-aminoethyl)pyrrolo[2,3-b]pyridin-4-yl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine

C20H17F3N6 — CID 15952306

IUPAC4-[1-(2-aminoethyl)pyrrolo[2,3-b]pyridin-4-yl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESNCCn1ccc2c(-c3ccnc(Nc4ccc(C(F)(F)F)cc4)n3)ccnc21
InChIInChI=1S/C20H17F3N6/c21-20(22,23)13-1-3-14(4-2-13)27-19-26-10-6-17(28-19)15-5-9-25-18-16(15)7-11-29(18)12-8-24/h1-7,9-11H,8,12,24H2,(H,26,27,28)
InChIKeyCXMOKYCPRRADGA-UHFFFAOYSA-N
MW398.39 g/mol
LogP4.21
Rot. Bonds5

About 4-[1-(2-aminoethyl)pyrrolo[2,3-b]pyridin-4-yl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine

4-[1-(2-aminoethyl)pyrrolo[2,3-b]pyridin-4-yl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 15952306) has the molecular formula C20H17F3N6 and a molecular weight of 398.39 g/mol. Its IUPAC name is 4-[1-(2-aminoethyl)pyrrolo[2,3-b]pyridin-4-yl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(2-aminoethyl)pyrrolo[2,3-b]pyridin-4-yl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
PubChem CID15952306
Molecular FormulaC20H17F3N6
Molecular Weight398.39 g/mol
Exact Mass398.15
IUPAC Name4-[1-(2-aminoethyl)pyrrolo[2,3-b]pyridin-4-yl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESNCCn1ccc2c(-c3ccnc(Nc4ccc(C(F)(F)F)cc4)n3)ccnc21
InChIInChI=1S/C20H17F3N6/c21-20(22,23)13-1-3-14(4-2-13)27-19-26-10-6-17(28-19)15-5-9-25-18-16(15)7-11-29(18)12-8-24/h1-7,9-11H,8,12,24H2,(H,26,27,28)
InChIKeyCXMOKYCPRRADGA-UHFFFAOYSA-N
XLogP4.21
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-aminoethyl)pyrrolo[2,3-b]pyridin-4-yl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[1-(2-aminoethyl)pyrrolo[2,3-b]pyridin-4-yl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 15952306) is 4-[1-(2-aminoethyl)pyrrolo[2,3-b]pyridin-4-yl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(2-aminoethyl)pyrrolo[2,3-b]pyridin-4-yl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[1-(2-aminoethyl)pyrrolo[2,3-b]pyridin-4-yl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine is NCCn1ccc2c(-c3ccnc(Nc4ccc(C(F)(F)F)cc4)n3)ccnc21.
What is the InChIKey of 4-[1-(2-aminoethyl)pyrrolo[2,3-b]pyridin-4-yl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The InChIKey is CXMOKYCPRRADGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6/c21-20(22,23)13-1-3-14(4-2-13)27-19-26-10-6-17(28-19)15-5-9-25-18-16(15)7-11-29(18)12-8-24/h1-7,9-11H,8,12,24H2,(H,26,27,28).
What are the key properties of 4-[1-(2-aminoethyl)pyrrolo[2,3-b]pyridin-4-yl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine?
4-[1-(2-aminoethyl)pyrrolo[2,3-b]pyridin-4-yl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 398.39 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-aminoethyl)pyrrolo[2,3-b]pyridin-4-yl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 15952306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).