5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidin-2-amine

C20H17F3N6O — CID 67198646

IUPAC5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidin-2-amine
SMILESCOc1cnc2[nH]cc(Cc3cnc(NCc4ccc(C(F)(F)F)nc4)nc3)c2c1
InChIInChI=1S/C20H17F3N6O/c1-30-15-5-16-14(10-25-18(16)26-11-15)4-13-8-28-19(29-9-13)27-7-12-2-3-17(24-6-12)20(21,22)23/h2-3,5-6,8-11H,4,7H2,1H3,(H,25,26)(H,27,28,29)
InChIKeyYKXGFAMJLSACGS-UHFFFAOYSA-N
MW414.39 g/mol
LogP3.98
Rot. Bonds6

About 5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidin-2-amine

5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidin-2-amine (PubChem CID 67198646) has the molecular formula C20H17F3N6O and a molecular weight of 414.39 g/mol. Its IUPAC name is 5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidin-2-amine
PubChem CID67198646
Molecular FormulaC20H17F3N6O
Molecular Weight414.39 g/mol
Exact Mass414.14
IUPAC Name5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidin-2-amine
SMILESCOc1cnc2[nH]cc(Cc3cnc(NCc4ccc(C(F)(F)F)nc4)nc3)c2c1
InChIInChI=1S/C20H17F3N6O/c1-30-15-5-16-14(10-25-18(16)26-11-15)4-13-8-28-19(29-9-13)27-7-12-2-3-17(24-6-12)20(21,22)23/h2-3,5-6,8-11H,4,7H2,1H3,(H,25,26)(H,27,28,29)
InChIKeyYKXGFAMJLSACGS-UHFFFAOYSA-N
XLogP3.98
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidin-2-amine?
The IUPAC name of 5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidin-2-amine (CID 67198646) is 5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidin-2-amine?
The canonical SMILES for 5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidin-2-amine is COc1cnc2[nH]cc(Cc3cnc(NCc4ccc(C(F)(F)F)nc4)nc3)c2c1.
What is the InChIKey of 5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidin-2-amine?
The InChIKey is YKXGFAMJLSACGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O/c1-30-15-5-16-14(10-25-18(16)26-11-15)4-13-8-28-19(29-9-13)27-7-12-2-3-17(24-6-12)20(21,22)23/h2-3,5-6,8-11H,4,7H2,1H3,(H,25,26)(H,27,28,29).
What are the key properties of 5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidin-2-amine?
5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidin-2-amine has a molecular weight of 414.39 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 67198646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).