3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(2-propan-2-ylmorpholin-4-yl)phenyl]pyridin-2-amine

C28H31FN4O — CID 166093099

IUPAC3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(2-propan-2-ylmorpholin-4-yl)phenyl]pyridin-2-amine
SMILESC=C1NCCc2cc(-c3cc(-c4ccc(N5CCOC(C(C)C)C5)cc4)cnc3N)c(F)cc21
InChIInChI=1S/C28H31FN4O/c1-17(2)27-16-33(10-11-34-27)22-6-4-19(5-7-22)21-13-25(28(30)32-15-21)24-12-20-8-9-31-18(3)23(20)14-26(24)29/h4-7,12-15,17,27,31H,3,8-11,16H2,1-2H3,(H2,30,32)
InChIKeyAFCNWJWPFXPZRF-UHFFFAOYSA-N
MW458.58 g/mol
LogP5.11
Rot. Bonds4

About 3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(2-propan-2-ylmorpholin-4-yl)phenyl]pyridin-2-amine

3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(2-propan-2-ylmorpholin-4-yl)phenyl]pyridin-2-amine (PubChem CID 166093099) has the molecular formula C28H31FN4O and a molecular weight of 458.58 g/mol. Its IUPAC name is 3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(2-propan-2-ylmorpholin-4-yl)phenyl]pyridin-2-amine.

Molecular Properties

Compound Name3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(2-propan-2-ylmorpholin-4-yl)phenyl]pyridin-2-amine
PubChem CID166093099
Molecular FormulaC28H31FN4O
Molecular Weight458.58 g/mol
Exact Mass458.25
IUPAC Name3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(2-propan-2-ylmorpholin-4-yl)phenyl]pyridin-2-amine
SMILESC=C1NCCc2cc(-c3cc(-c4ccc(N5CCOC(C(C)C)C5)cc4)cnc3N)c(F)cc21
InChIInChI=1S/C28H31FN4O/c1-17(2)27-16-33(10-11-34-27)22-6-4-19(5-7-22)21-13-25(28(30)32-15-21)24-12-20-8-9-31-18(3)23(20)14-26(24)29/h4-7,12-15,17,27,31H,3,8-11,16H2,1-2H3,(H2,30,32)
InChIKeyAFCNWJWPFXPZRF-UHFFFAOYSA-N
XLogP5.11
TPSA63.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(2-propan-2-ylmorpholin-4-yl)phenyl]pyridin-2-amine?
The IUPAC name of 3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(2-propan-2-ylmorpholin-4-yl)phenyl]pyridin-2-amine (CID 166093099) is 3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(2-propan-2-ylmorpholin-4-yl)phenyl]pyridin-2-amine.
What is the SMILES notation for 3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(2-propan-2-ylmorpholin-4-yl)phenyl]pyridin-2-amine?
The canonical SMILES for 3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(2-propan-2-ylmorpholin-4-yl)phenyl]pyridin-2-amine is C=C1NCCc2cc(-c3cc(-c4ccc(N5CCOC(C(C)C)C5)cc4)cnc3N)c(F)cc21.
What is the InChIKey of 3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(2-propan-2-ylmorpholin-4-yl)phenyl]pyridin-2-amine?
The InChIKey is AFCNWJWPFXPZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O/c1-17(2)27-16-33(10-11-34-27)22-6-4-19(5-7-22)21-13-25(28(30)32-15-21)24-12-20-8-9-31-18(3)23(20)14-26(24)29/h4-7,12-15,17,27,31H,3,8-11,16H2,1-2H3,(H2,30,32).
What are the key properties of 3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(2-propan-2-ylmorpholin-4-yl)phenyl]pyridin-2-amine?
3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(2-propan-2-ylmorpholin-4-yl)phenyl]pyridin-2-amine has a molecular weight of 458.58 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(2-propan-2-ylmorpholin-4-yl)phenyl]pyridin-2-amine is sourced from PubChem (CID 166093099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).