1-(6,7-dimethoxyquinazolin-4-yl)-3-N-[4-(1-methylpiperidin-3-yl)oxyphenyl]-1,2,4-triazole-3,5-diamine

C24H28N8O3 — CID 68976126

IUPAC1-(6,7-dimethoxyquinazolin-4-yl)-3-N-[4-(1-methylpiperidin-3-yl)oxyphenyl]-1,2,4-triazole-3,5-diamine
SMILESCOc1cc2ncnc(-n3nc(Nc4ccc(OC5CCCN(C)C5)cc4)nc3N)c2cc1OC
InChIInChI=1S/C24H28N8O3/c1-31-10-4-5-17(13-31)35-16-8-6-15(7-9-16)28-24-29-23(25)32(30-24)22-18-11-20(33-2)21(34-3)12-19(18)26-14-27-22/h6-9,11-12,14,17H,4-5,10,13H2,1-3H3,(H3,25,28,29,30)
InChIKeyPCYJKTXTSLEFDF-UHFFFAOYSA-N
MW476.54 g/mol
LogP3.03
Rot. Bonds7

About 1-(6,7-dimethoxyquinazolin-4-yl)-3-N-[4-(1-methylpiperidin-3-yl)oxyphenyl]-1,2,4-triazole-3,5-diamine

1-(6,7-dimethoxyquinazolin-4-yl)-3-N-[4-(1-methylpiperidin-3-yl)oxyphenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 68976126) has the molecular formula C24H28N8O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is 1-(6,7-dimethoxyquinazolin-4-yl)-3-N-[4-(1-methylpiperidin-3-yl)oxyphenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(6,7-dimethoxyquinazolin-4-yl)-3-N-[4-(1-methylpiperidin-3-yl)oxyphenyl]-1,2,4-triazole-3,5-diamine
PubChem CID68976126
Molecular FormulaC24H28N8O3
Molecular Weight476.54 g/mol
Exact Mass476.23
IUPAC Name1-(6,7-dimethoxyquinazolin-4-yl)-3-N-[4-(1-methylpiperidin-3-yl)oxyphenyl]-1,2,4-triazole-3,5-diamine
SMILESCOc1cc2ncnc(-n3nc(Nc4ccc(OC5CCCN(C)C5)cc4)nc3N)c2cc1OC
InChIInChI=1S/C24H28N8O3/c1-31-10-4-5-17(13-31)35-16-8-6-15(7-9-16)28-24-29-23(25)32(30-24)22-18-11-20(33-2)21(34-3)12-19(18)26-14-27-22/h6-9,11-12,14,17H,4-5,10,13H2,1-3H3,(H3,25,28,29,30)
InChIKeyPCYJKTXTSLEFDF-UHFFFAOYSA-N
XLogP3.03
TPSA125.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxyquinazolin-4-yl)-3-N-[4-(1-methylpiperidin-3-yl)oxyphenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(6,7-dimethoxyquinazolin-4-yl)-3-N-[4-(1-methylpiperidin-3-yl)oxyphenyl]-1,2,4-triazole-3,5-diamine (CID 68976126) is 1-(6,7-dimethoxyquinazolin-4-yl)-3-N-[4-(1-methylpiperidin-3-yl)oxyphenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(6,7-dimethoxyquinazolin-4-yl)-3-N-[4-(1-methylpiperidin-3-yl)oxyphenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(6,7-dimethoxyquinazolin-4-yl)-3-N-[4-(1-methylpiperidin-3-yl)oxyphenyl]-1,2,4-triazole-3,5-diamine is COc1cc2ncnc(-n3nc(Nc4ccc(OC5CCCN(C)C5)cc4)nc3N)c2cc1OC.
What is the InChIKey of 1-(6,7-dimethoxyquinazolin-4-yl)-3-N-[4-(1-methylpiperidin-3-yl)oxyphenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is PCYJKTXTSLEFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O3/c1-31-10-4-5-17(13-31)35-16-8-6-15(7-9-16)28-24-29-23(25)32(30-24)22-18-11-20(33-2)21(34-3)12-19(18)26-14-27-22/h6-9,11-12,14,17H,4-5,10,13H2,1-3H3,(H3,25,28,29,30).
What are the key properties of 1-(6,7-dimethoxyquinazolin-4-yl)-3-N-[4-(1-methylpiperidin-3-yl)oxyphenyl]-1,2,4-triazole-3,5-diamine?
1-(6,7-dimethoxyquinazolin-4-yl)-3-N-[4-(1-methylpiperidin-3-yl)oxyphenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 476.54 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxyquinazolin-4-yl)-3-N-[4-(1-methylpiperidin-3-yl)oxyphenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 68976126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).