1-(6,7-dimethoxyquinazolin-4-yl)-3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-triazole-3,5-diamine

C27H32N8O2 — CID 69272739

IUPAC1-(6,7-dimethoxyquinazolin-4-yl)-3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-triazole-3,5-diamine
SMILESCOc1cc2ncnc(-n3nc(Nc4ccc5c(c4)CCC(N4CCCC4)CC5)nc3N)c2cc1OC
InChIInChI=1S/C27H32N8O2/c1-36-23-14-21-22(15-24(23)37-2)29-16-30-25(21)35-26(28)32-27(33-35)31-19-8-5-17-6-9-20(10-7-18(17)13-19)34-11-3-4-12-34/h5,8,13-16,20H,3-4,6-7,9-12H2,1-2H3,(H3,28,31,32,33)
InChIKeyRCGUMXWAYSWXIZ-UHFFFAOYSA-N
MW500.61 g/mol
LogP3.90
Rot. Bonds6

About 1-(6,7-dimethoxyquinazolin-4-yl)-3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-triazole-3,5-diamine

1-(6,7-dimethoxyquinazolin-4-yl)-3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 69272739) has the molecular formula C27H32N8O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is 1-(6,7-dimethoxyquinazolin-4-yl)-3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(6,7-dimethoxyquinazolin-4-yl)-3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-triazole-3,5-diamine
PubChem CID69272739
Molecular FormulaC27H32N8O2
Molecular Weight500.61 g/mol
Exact Mass500.26
IUPAC Name1-(6,7-dimethoxyquinazolin-4-yl)-3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-triazole-3,5-diamine
SMILESCOc1cc2ncnc(-n3nc(Nc4ccc5c(c4)CCC(N4CCCC4)CC5)nc3N)c2cc1OC
InChIInChI=1S/C27H32N8O2/c1-36-23-14-21-22(15-24(23)37-2)29-16-30-25(21)35-26(28)32-27(33-35)31-19-8-5-17-6-9-20(10-7-18(17)13-19)34-11-3-4-12-34/h5,8,13-16,20H,3-4,6-7,9-12H2,1-2H3,(H3,28,31,32,33)
InChIKeyRCGUMXWAYSWXIZ-UHFFFAOYSA-N
XLogP3.90
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.61
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-(6,7-dimethoxyquinazolin-4-yl)-3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-triazole-3,5-diamine with MolForge

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Related Compounds

1-(6,7-dimethoxyquinazolin-4-yl)-3-N-[5-methyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine
CID 42602114
1-(4-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine
CID 176726994
2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine
CID 175860154
3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1-(6-thiophen-2-yl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine
CID 25159104
1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-N-(13-pyrrolidin-1-yl-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl)-1,2,4-triazole-3,5-diamine
CID 25157428
2-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinolin-7-amine;ethane
CID 143095921
1-(6,7-dimethoxyquinazolin-4-yl)-2,3-dihydroindol-6-amine
CID 54313644
3-N-(3-cyclopentyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine
CID 67202616
N-(4-methoxyphenyl)-2-[5-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridin-4-amine
CID 177237616
1-[5-methoxy-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine
CID 58676750
4-(3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dimethoxyquinazoline
CID 21002947
5-(4-phenoxyphenyl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 175837519

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxyquinazolin-4-yl)-3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(6,7-dimethoxyquinazolin-4-yl)-3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-triazole-3,5-diamine (CID 69272739) is 1-(6,7-dimethoxyquinazolin-4-yl)-3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(6,7-dimethoxyquinazolin-4-yl)-3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(6,7-dimethoxyquinazolin-4-yl)-3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-triazole-3,5-diamine is COc1cc2ncnc(-n3nc(Nc4ccc5c(c4)CCC(N4CCCC4)CC5)nc3N)c2cc1OC.
What is the InChIKey of 1-(6,7-dimethoxyquinazolin-4-yl)-3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-triazole-3,5-diamine?
The InChIKey is RCGUMXWAYSWXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O2/c1-36-23-14-21-22(15-24(23)37-2)29-16-30-25(21)35-26(28)32-27(33-35)31-19-8-5-17-6-9-20(10-7-18(17)13-19)34-11-3-4-12-34/h5,8,13-16,20H,3-4,6-7,9-12H2,1-2H3,(H3,28,31,32,33).
What are the key properties of 1-(6,7-dimethoxyquinazolin-4-yl)-3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-triazole-3,5-diamine?
1-(6,7-dimethoxyquinazolin-4-yl)-3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 500.61 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxyquinazolin-4-yl)-3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 69272739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).