7-bromo-2-N-[(1-cyclobutyltriazol-4-yl)methyl]-8-fluoro-4-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]quinazoline-2,4-diamine

C19H20BrFN10 — CID 167833266

IUPAC7-bromo-2-N-[(1-cyclobutyltriazol-4-yl)methyl]-8-fluoro-4-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]quinazoline-2,4-diamine
SMILESCC(Nc1nc(NCc2cn(C3CCC3)nn2)nc2c(F)c(Br)ccc12)c1ncn[nH]1
InChIInChI=1S/C19H20BrFN10/c1-10(17-23-9-24-29-17)25-18-13-5-6-14(20)15(21)16(13)26-19(27-18)22-7-11-8-31(30-28-11)12-3-2-4-12/h5-6,8-10,12H,2-4,7H2,1H3,(H,23,24,29)(H2,22,25,26,27)
InChIKeyVBUJARFRANJRNR-UHFFFAOYSA-N
MW487.34 g/mol
LogP3.75
Rot. Bonds7

About 7-bromo-2-N-[(1-cyclobutyltriazol-4-yl)methyl]-8-fluoro-4-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]quinazoline-2,4-diamine

7-bromo-2-N-[(1-cyclobutyltriazol-4-yl)methyl]-8-fluoro-4-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]quinazoline-2,4-diamine (PubChem CID 167833266) has the molecular formula C19H20BrFN10 and a molecular weight of 487.34 g/mol. Its IUPAC name is 7-bromo-2-N-[(1-cyclobutyltriazol-4-yl)methyl]-8-fluoro-4-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name7-bromo-2-N-[(1-cyclobutyltriazol-4-yl)methyl]-8-fluoro-4-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]quinazoline-2,4-diamine
PubChem CID167833266
Molecular FormulaC19H20BrFN10
Molecular Weight487.34 g/mol
Exact Mass486.10
IUPAC Name7-bromo-2-N-[(1-cyclobutyltriazol-4-yl)methyl]-8-fluoro-4-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]quinazoline-2,4-diamine
SMILESCC(Nc1nc(NCc2cn(C3CCC3)nn2)nc2c(F)c(Br)ccc12)c1ncn[nH]1
InChIInChI=1S/C19H20BrFN10/c1-10(17-23-9-24-29-17)25-18-13-5-6-14(20)15(21)16(13)26-19(27-18)22-7-11-8-31(30-28-11)12-3-2-4-12/h5-6,8-10,12H,2-4,7H2,1H3,(H,23,24,29)(H2,22,25,26,27)
InChIKeyVBUJARFRANJRNR-UHFFFAOYSA-N
XLogP3.75
TPSA122.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.34
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-N-[(1-cyclobutyltriazol-4-yl)methyl]-8-fluoro-4-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]quinazoline-2,4-diamine?
The IUPAC name of 7-bromo-2-N-[(1-cyclobutyltriazol-4-yl)methyl]-8-fluoro-4-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]quinazoline-2,4-diamine (CID 167833266) is 7-bromo-2-N-[(1-cyclobutyltriazol-4-yl)methyl]-8-fluoro-4-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]quinazoline-2,4-diamine.
What is the SMILES notation for 7-bromo-2-N-[(1-cyclobutyltriazol-4-yl)methyl]-8-fluoro-4-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]quinazoline-2,4-diamine?
The canonical SMILES for 7-bromo-2-N-[(1-cyclobutyltriazol-4-yl)methyl]-8-fluoro-4-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]quinazoline-2,4-diamine is CC(Nc1nc(NCc2cn(C3CCC3)nn2)nc2c(F)c(Br)ccc12)c1ncn[nH]1.
What is the InChIKey of 7-bromo-2-N-[(1-cyclobutyltriazol-4-yl)methyl]-8-fluoro-4-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]quinazoline-2,4-diamine?
The InChIKey is VBUJARFRANJRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN10/c1-10(17-23-9-24-29-17)25-18-13-5-6-14(20)15(21)16(13)26-19(27-18)22-7-11-8-31(30-28-11)12-3-2-4-12/h5-6,8-10,12H,2-4,7H2,1H3,(H,23,24,29)(H2,22,25,26,27).
What are the key properties of 7-bromo-2-N-[(1-cyclobutyltriazol-4-yl)methyl]-8-fluoro-4-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]quinazoline-2,4-diamine?
7-bromo-2-N-[(1-cyclobutyltriazol-4-yl)methyl]-8-fluoro-4-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]quinazoline-2,4-diamine has a molecular weight of 487.34 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-N-[(1-cyclobutyltriazol-4-yl)methyl]-8-fluoro-4-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]quinazoline-2,4-diamine is sourced from PubChem (CID 167833266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).