1-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine

C30H32N8O3 — CID 24987306

IUPAC1-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
SMILESCOc1cc2c(-n3nc(Nc4ccc(OCCN5CCCC5)cc4)nc3N)ncnc2cc1OCc1ccccc1
InChIInChI=1S/C30H32N8O3/c1-39-26-17-24-25(18-27(26)41-19-21-7-3-2-4-8-21)32-20-33-28(24)38-29(31)35-30(36-38)34-22-9-11-23(12-10-22)40-16-15-37-13-5-6-14-37/h2-4,7-12,17-18,20H,5-6,13-16,19H2,1H3,(H3,31,34,35,36)
InChIKeyVSOGMVDVEGTCJS-UHFFFAOYSA-N
MW552.64 g/mol
LogP4.60
Rot. Bonds11

About 1-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine

1-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 24987306) has the molecular formula C30H32N8O3 and a molecular weight of 552.64 g/mol. Its IUPAC name is 1-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID24987306
Molecular FormulaC30H32N8O3
Molecular Weight552.64 g/mol
Exact Mass552.26
IUPAC Name1-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
SMILESCOc1cc2c(-n3nc(Nc4ccc(OCCN5CCCC5)cc4)nc3N)ncnc2cc1OCc1ccccc1
InChIInChI=1S/C30H32N8O3/c1-39-26-17-24-25(18-27(26)41-19-21-7-3-2-4-8-21)32-20-33-28(24)38-29(31)35-30(36-38)34-22-9-11-23(12-10-22)40-16-15-37-13-5-6-14-37/h2-4,7-12,17-18,20H,5-6,13-16,19H2,1H3,(H3,31,34,35,36)
InChIKeyVSOGMVDVEGTCJS-UHFFFAOYSA-N
XLogP4.60
TPSA125.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.64
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine (CID 24987306) is 1-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine is COc1cc2c(-n3nc(Nc4ccc(OCCN5CCCC5)cc4)nc3N)ncnc2cc1OCc1ccccc1.
What is the InChIKey of 1-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is VSOGMVDVEGTCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O3/c1-39-26-17-24-25(18-27(26)41-19-21-7-3-2-4-8-21)32-20-33-28(24)38-29(31)35-30(36-38)34-22-9-11-23(12-10-22)40-16-15-37-13-5-6-14-37/h2-4,7-12,17-18,20H,5-6,13-16,19H2,1H3,(H3,31,34,35,36).
What are the key properties of 1-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
1-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 552.64 g/mol, XLogP of 4.60, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 24987306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).