6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(7-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)quinazoline-2,5-diamine

C26H24FN7 — CID 164514691

IUPAC6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(7-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)quinazoline-2,5-diamine
SMILESCc1c(-c2cc3nc(Nc4ccc5c(c4)CN(C)CC5)ncc3c(N)c2F)cnc2cc[nH]c12
InChIInChI=1S/C26H24FN7/c1-14-19(11-30-21-5-7-29-25(14)21)18-10-22-20(24(28)23(18)27)12-31-26(33-22)32-17-4-3-15-6-8-34(2)13-16(15)9-17/h3-5,7,9-12,29H,6,8,13,28H2,1-2H3,(H,31,32,33)
InChIKeyHJHJPCDJOGXDFV-UHFFFAOYSA-N
MW453.53 g/mol
LogP4.93
Rot. Bonds3

About 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(7-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)quinazoline-2,5-diamine

6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(7-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)quinazoline-2,5-diamine (PubChem CID 164514691) has the molecular formula C26H24FN7 and a molecular weight of 453.53 g/mol. Its IUPAC name is 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(7-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)quinazoline-2,5-diamine.

Molecular Properties

Compound Name6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(7-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)quinazoline-2,5-diamine
PubChem CID164514691
Molecular FormulaC26H24FN7
Molecular Weight453.53 g/mol
Exact Mass453.21
IUPAC Name6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(7-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)quinazoline-2,5-diamine
SMILESCc1c(-c2cc3nc(Nc4ccc5c(c4)CN(C)CC5)ncc3c(N)c2F)cnc2cc[nH]c12
InChIInChI=1S/C26H24FN7/c1-14-19(11-30-21-5-7-29-25(14)21)18-10-22-20(24(28)23(18)27)12-31-26(33-22)32-17-4-3-15-6-8-34(2)13-16(15)9-17/h3-5,7,9-12,29H,6,8,13,28H2,1-2H3,(H,31,32,33)
InChIKeyHJHJPCDJOGXDFV-UHFFFAOYSA-N
XLogP4.93
TPSA95.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 54.93
H-Bond Donors ≤ 53
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-(7-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)quinazoline-2,5-diamine?
The IUPAC name of 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(7-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)quinazoline-2,5-diamine (CID 164514691) is 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(7-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)quinazoline-2,5-diamine.
What is the SMILES notation for 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(7-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)quinazoline-2,5-diamine?
The canonical SMILES for 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(7-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)quinazoline-2,5-diamine is Cc1c(-c2cc3nc(Nc4ccc5c(c4)CN(C)CC5)ncc3c(N)c2F)cnc2cc[nH]c12.
What is the InChIKey of 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(7-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)quinazoline-2,5-diamine?
The InChIKey is HJHJPCDJOGXDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7/c1-14-19(11-30-21-5-7-29-25(14)21)18-10-22-20(24(28)23(18)27)12-31-26(33-22)32-17-4-3-15-6-8-34(2)13-16(15)9-17/h3-5,7,9-12,29H,6,8,13,28H2,1-2H3,(H,31,32,33).
What are the key properties of 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(7-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)quinazoline-2,5-diamine?
6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(7-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)quinazoline-2,5-diamine has a molecular weight of 453.53 g/mol, XLogP of 4.93, 3 rotatable bonds, 3 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-(7-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)quinazoline-2,5-diamine is sourced from PubChem (CID 164514691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).