6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(4-methyl-3-pyridinyl)quinazoline-2,5-diamine

C24H23FN6 — CID 164514688

IUPAC6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(4-methyl-3-pyridinyl)quinazoline-2,5-diamine
SMILESCc1ccncc1-c1cc2nc(Nc3ccc4c(c3)CN(C)CC4)ncc2c(N)c1F
InChIInChI=1S/C24H23FN6/c1-14-5-7-27-11-19(14)18-10-21-20(23(26)22(18)25)12-28-24(30-21)29-17-4-3-15-6-8-31(2)13-16(15)9-17/h3-5,7,9-12H,6,8,13,26H2,1-2H3,(H,28,29,30)
InChIKeyDTHZGAVFGJBPQR-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.45
Rot. Bonds3

About 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(4-methyl-3-pyridinyl)quinazoline-2,5-diamine

6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(4-methyl-3-pyridinyl)quinazoline-2,5-diamine (PubChem CID 164514688) has the molecular formula C24H23FN6 and a molecular weight of 414.49 g/mol. Its IUPAC name is 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(4-methyl-3-pyridinyl)quinazoline-2,5-diamine.

Molecular Properties

Compound Name6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(4-methyl-3-pyridinyl)quinazoline-2,5-diamine
PubChem CID164514688
Molecular FormulaC24H23FN6
Molecular Weight414.49 g/mol
Exact Mass414.20
IUPAC Name6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(4-methyl-3-pyridinyl)quinazoline-2,5-diamine
SMILESCc1ccncc1-c1cc2nc(Nc3ccc4c(c3)CN(C)CC4)ncc2c(N)c1F
InChIInChI=1S/C24H23FN6/c1-14-5-7-27-11-19(14)18-10-21-20(23(26)22(18)25)12-28-24(30-21)29-17-4-3-15-6-8-31(2)13-16(15)9-17/h3-5,7,9-12H,6,8,13,26H2,1-2H3,(H,28,29,30)
InChIKeyDTHZGAVFGJBPQR-UHFFFAOYSA-N
XLogP4.45
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(4-methyl-3-pyridinyl)quinazoline-2,5-diamine?
The IUPAC name of 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(4-methyl-3-pyridinyl)quinazoline-2,5-diamine (CID 164514688) is 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(4-methyl-3-pyridinyl)quinazoline-2,5-diamine.
What is the SMILES notation for 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(4-methyl-3-pyridinyl)quinazoline-2,5-diamine?
The canonical SMILES for 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(4-methyl-3-pyridinyl)quinazoline-2,5-diamine is Cc1ccncc1-c1cc2nc(Nc3ccc4c(c3)CN(C)CC4)ncc2c(N)c1F.
What is the InChIKey of 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(4-methyl-3-pyridinyl)quinazoline-2,5-diamine?
The InChIKey is DTHZGAVFGJBPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6/c1-14-5-7-27-11-19(14)18-10-21-20(23(26)22(18)25)12-28-24(30-21)29-17-4-3-15-6-8-31(2)13-16(15)9-17/h3-5,7,9-12H,6,8,13,26H2,1-2H3,(H,28,29,30).
What are the key properties of 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(4-methyl-3-pyridinyl)quinazoline-2,5-diamine?
6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(4-methyl-3-pyridinyl)quinazoline-2,5-diamine has a molecular weight of 414.49 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(4-methyl-3-pyridinyl)quinazoline-2,5-diamine is sourced from PubChem (CID 164514688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).