4-N-[(3-amino-2-methylphenyl)methyl]-6,8-difluoro-2-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid

C26H27F5N8O3 — CID 167958445

IUPAC4-N-[(3-amino-2-methylphenyl)methyl]-6,8-difluoro-2-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCc1c(N)cccc1CNc1nc(NCc2cn(CC3CCOC3)nn2)nc2c(F)cc(F)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26F2N8O.C2HF3O2/c1-14-16(3-2-4-21(14)27)9-28-23-19-7-17(25)8-20(26)22(19)30-24(31-23)29-10-18-12-34(33-32-18)11-15-5-6-35-13-15;3-2(4,5)1(6)7/h2-4,7-8,12,15H,5-6,9-11,13,27H2,1H3,(H2,28,29,30,31);(H,6,7)
InChIKeyJLQKJORLXHKCOB-UHFFFAOYSA-N
MW594.55 g/mol
LogP4.28
Rot. Bonds8

About 4-N-[(3-amino-2-methylphenyl)methyl]-6,8-difluoro-2-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid

4-N-[(3-amino-2-methylphenyl)methyl]-6,8-difluoro-2-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 167958445) has the molecular formula C26H27F5N8O3 and a molecular weight of 594.55 g/mol. Its IUPAC name is 4-N-[(3-amino-2-methylphenyl)methyl]-6,8-difluoro-2-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-N-[(3-amino-2-methylphenyl)methyl]-6,8-difluoro-2-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID167958445
Molecular FormulaC26H27F5N8O3
Molecular Weight594.55 g/mol
Exact Mass594.21
IUPAC Name4-N-[(3-amino-2-methylphenyl)methyl]-6,8-difluoro-2-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCc1c(N)cccc1CNc1nc(NCc2cn(CC3CCOC3)nn2)nc2c(F)cc(F)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26F2N8O.C2HF3O2/c1-14-16(3-2-4-21(14)27)9-28-23-19-7-17(25)8-20(26)22(19)30-24(31-23)29-10-18-12-34(33-32-18)11-15-5-6-35-13-15;3-2(4,5)1(6)7/h2-4,7-8,12,15H,5-6,9-11,13,27H2,1H3,(H2,28,29,30,31);(H,6,7)
InChIKeyJLQKJORLXHKCOB-UHFFFAOYSA-N
XLogP4.28
TPSA153.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.55
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-amino-2-methylphenyl)methyl]-6,8-difluoro-2-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-N-[(3-amino-2-methylphenyl)methyl]-6,8-difluoro-2-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid (CID 167958445) is 4-N-[(3-amino-2-methylphenyl)methyl]-6,8-difluoro-2-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-N-[(3-amino-2-methylphenyl)methyl]-6,8-difluoro-2-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-N-[(3-amino-2-methylphenyl)methyl]-6,8-difluoro-2-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid is Cc1c(N)cccc1CNc1nc(NCc2cn(CC3CCOC3)nn2)nc2c(F)cc(F)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of 4-N-[(3-amino-2-methylphenyl)methyl]-6,8-difluoro-2-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is JLQKJORLXHKCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N8O.C2HF3O2/c1-14-16(3-2-4-21(14)27)9-28-23-19-7-17(25)8-20(26)22(19)30-24(31-23)29-10-18-12-34(33-32-18)11-15-5-6-35-13-15;3-2(4,5)1(6)7/h2-4,7-8,12,15H,5-6,9-11,13,27H2,1H3,(H2,28,29,30,31);(H,6,7).
What are the key properties of 4-N-[(3-amino-2-methylphenyl)methyl]-6,8-difluoro-2-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid?
4-N-[(3-amino-2-methylphenyl)methyl]-6,8-difluoro-2-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 594.55 g/mol, XLogP of 4.28, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3-amino-2-methylphenyl)methyl]-6,8-difluoro-2-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167958445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).