N-(3-methoxy-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C18H13F3N6O — CID 126537549

IUPACN-(3-methoxy-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1cnccc1Nc1nc(-c2cccc(C(F)(F)F)n2)nc2[nH]ccc12
InChIInChI=1S/C18H13F3N6O/c1-28-13-9-22-7-6-11(13)25-16-10-5-8-23-15(10)26-17(27-16)12-3-2-4-14(24-12)18(19,20)21/h2-9H,1H3,(H2,22,23,25,26,27)
InChIKeyWDIAKLCENHROKU-UHFFFAOYSA-N
MW386.34 g/mol
LogP4.19
Rot. Bonds4

About N-(3-methoxy-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-(3-methoxy-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 126537549) has the molecular formula C18H13F3N6O and a molecular weight of 386.34 g/mol. Its IUPAC name is N-(3-methoxy-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-methoxy-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID126537549
Molecular FormulaC18H13F3N6O
Molecular Weight386.34 g/mol
Exact Mass386.11
IUPAC NameN-(3-methoxy-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1cnccc1Nc1nc(-c2cccc(C(F)(F)F)n2)nc2[nH]ccc12
InChIInChI=1S/C18H13F3N6O/c1-28-13-9-22-7-6-11(13)25-16-10-5-8-23-15(10)26-17(27-16)12-3-2-4-14(24-12)18(19,20)21/h2-9H,1H3,(H2,22,23,25,26,27)
InChIKeyWDIAKLCENHROKU-UHFFFAOYSA-N
XLogP4.19
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(3-methoxy-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 126537549) is N-(3-methoxy-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-methoxy-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-methoxy-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is COc1cnccc1Nc1nc(-c2cccc(C(F)(F)F)n2)nc2[nH]ccc12.
What is the InChIKey of N-(3-methoxy-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is WDIAKLCENHROKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6O/c1-28-13-9-22-7-6-11(13)25-16-10-5-8-23-15(10)26-17(27-16)12-3-2-4-14(24-12)18(19,20)21/h2-9H,1H3,(H2,22,23,25,26,27).
What are the key properties of N-(3-methoxy-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-(3-methoxy-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 386.34 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 126537549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).