N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(3-morpholin-4-ylsulfonylphenyl)quinazolin-2-amine

C28H29N5O4S — CID 163290810

IUPACN-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(3-morpholin-4-ylsulfonylphenyl)quinazolin-2-amine
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)cc3n1)CNCC2
InChIInChI=1S/C28H29N5O4S/c1-36-27-16-21-7-8-29-17-23(21)15-26(27)32-28-30-18-22-6-5-20(14-25(22)31-28)19-3-2-4-24(13-19)38(34,35)33-9-11-37-12-10-33/h2-6,13-16,18,29H,7-12,17H2,1H3,(H,30,31,32)
InChIKeyYAEPSQQDRIUTJI-UHFFFAOYSA-N
MW531.64 g/mol
LogP3.72
Rot. Bonds6

About N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(3-morpholin-4-ylsulfonylphenyl)quinazolin-2-amine

N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(3-morpholin-4-ylsulfonylphenyl)quinazolin-2-amine (PubChem CID 163290810) has the molecular formula C28H29N5O4S and a molecular weight of 531.64 g/mol. Its IUPAC name is N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(3-morpholin-4-ylsulfonylphenyl)quinazolin-2-amine.

Molecular Properties

Compound NameN-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(3-morpholin-4-ylsulfonylphenyl)quinazolin-2-amine
PubChem CID163290810
Molecular FormulaC28H29N5O4S
Molecular Weight531.64 g/mol
Exact Mass531.19
IUPAC NameN-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(3-morpholin-4-ylsulfonylphenyl)quinazolin-2-amine
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)cc3n1)CNCC2
InChIInChI=1S/C28H29N5O4S/c1-36-27-16-21-7-8-29-17-23(21)15-26(27)32-28-30-18-22-6-5-20(14-25(22)31-28)19-3-2-4-24(13-19)38(34,35)33-9-11-37-12-10-33/h2-6,13-16,18,29H,7-12,17H2,1H3,(H,30,31,32)
InChIKeyYAEPSQQDRIUTJI-UHFFFAOYSA-N
XLogP3.72
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(3-morpholin-4-ylsulfonylphenyl)quinazolin-2-amine with MolForge

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Related Compounds

7-[3-(aminomethyl)phenyl]-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine
CID 163290776
N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(5-methyl-3-pyridinyl)quinazolin-2-amine
CID 163290793
7-(4-chloro-3-pyridinyl)-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine
CID 163290894
6-methoxy-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-1,2,3,4-tetrahydroisoquinolin-7-amine
CID 165130190
CID 89260405
CID 89260405
4-[[5-chloro-2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphorylbenzenesulfonyl fluoride;dihydrochloride
CID 175843866
N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-amine
CID 163290990
N-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-7-[1-(oxan-2-yl)pyrazol-4-yl]quinazolin-2-amine
CID 170039250
8-(3-morpholin-4-ylsulfonylphenyl)-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]quinazolin-2-amine
CID 175250888
7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 168846434
cyclohexanol;6-methoxy-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-1,2,3,4-tetrahydroisoquinolin-7-amine
CID 165130189
4-[3-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]sulfonylmorpholine
CID 162646279

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(3-morpholin-4-ylsulfonylphenyl)quinazolin-2-amine?
The IUPAC name of N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(3-morpholin-4-ylsulfonylphenyl)quinazolin-2-amine (CID 163290810) is N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(3-morpholin-4-ylsulfonylphenyl)quinazolin-2-amine.
What is the SMILES notation for N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(3-morpholin-4-ylsulfonylphenyl)quinazolin-2-amine?
The canonical SMILES for N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(3-morpholin-4-ylsulfonylphenyl)quinazolin-2-amine is COc1cc2c(cc1Nc1ncc3ccc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)cc3n1)CNCC2.
What is the InChIKey of N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(3-morpholin-4-ylsulfonylphenyl)quinazolin-2-amine?
The InChIKey is YAEPSQQDRIUTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4S/c1-36-27-16-21-7-8-29-17-23(21)15-26(27)32-28-30-18-22-6-5-20(14-25(22)31-28)19-3-2-4-24(13-19)38(34,35)33-9-11-37-12-10-33/h2-6,13-16,18,29H,7-12,17H2,1H3,(H,30,31,32).
What are the key properties of N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(3-morpholin-4-ylsulfonylphenyl)quinazolin-2-amine?
N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(3-morpholin-4-ylsulfonylphenyl)quinazolin-2-amine has a molecular weight of 531.64 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(3-morpholin-4-ylsulfonylphenyl)quinazolin-2-amine is sourced from PubChem (CID 163290810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).