7-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-6-methoxy-4-N-(4-phenylmethoxyphenyl)quinazoline-4,7-diamine

C30H35N5O4S — CID 67566020

IUPAC7-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-6-methoxy-4-N-(4-phenylmethoxyphenyl)quinazoline-4,7-diamine
SMILESCOc1cc2c(Nc3ccc(OCc4ccccc4)cc3)ncnc2cc1NCCCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C30H35N5O4S/c1-38-29-19-26-27(20-28(29)31-13-5-6-14-35-15-17-40(36,37)18-16-35)32-22-33-30(26)34-24-9-11-25(12-10-24)39-21-23-7-3-2-4-8-23/h2-4,7-12,19-20,22,31H,5-6,13-18,21H2,1H3,(H,32,33,34)
InChIKeySLAJLBHZSSSORJ-UHFFFAOYSA-N
MW561.71 g/mol
LogP4.88
Rot. Bonds12

About 7-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-6-methoxy-4-N-(4-phenylmethoxyphenyl)quinazoline-4,7-diamine

7-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-6-methoxy-4-N-(4-phenylmethoxyphenyl)quinazoline-4,7-diamine (PubChem CID 67566020) has the molecular formula C30H35N5O4S and a molecular weight of 561.71 g/mol. Its IUPAC name is 7-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-6-methoxy-4-N-(4-phenylmethoxyphenyl)quinazoline-4,7-diamine.

Molecular Properties

Compound Name7-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-6-methoxy-4-N-(4-phenylmethoxyphenyl)quinazoline-4,7-diamine
PubChem CID67566020
Molecular FormulaC30H35N5O4S
Molecular Weight561.71 g/mol
Exact Mass561.24
IUPAC Name7-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-6-methoxy-4-N-(4-phenylmethoxyphenyl)quinazoline-4,7-diamine
SMILESCOc1cc2c(Nc3ccc(OCc4ccccc4)cc3)ncnc2cc1NCCCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C30H35N5O4S/c1-38-29-19-26-27(20-28(29)31-13-5-6-14-35-15-17-40(36,37)18-16-35)32-22-33-30(26)34-24-9-11-25(12-10-24)39-21-23-7-3-2-4-8-23/h2-4,7-12,19-20,22,31H,5-6,13-18,21H2,1H3,(H,32,33,34)
InChIKeySLAJLBHZSSSORJ-UHFFFAOYSA-N
XLogP4.88
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.71
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-6-methoxy-4-N-(4-phenylmethoxyphenyl)quinazoline-4,7-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 67618217
6,7-dimethoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride
CID 67698355
N-[7-methoxy-4-(4-phenylmethoxyanilino)quinazolin-6-yl]propanamide
CID 134138310
4-N-[4-(benzenesulfonyl)phenyl]-6-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine
CID 67564968
7-(3-morpholin-4-ylpropoxy)-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 54490718
7-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 57193633
6-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine
CID 67566153
6-methoxy-N-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
CID 85136523
[4-(4-phenylmethoxyanilino)quinazolin-7-yl] acetate
CID 54081990
7-methoxy-N-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;sulfuric acid
CID 85149631
N-[4-(3-methoxy-4-phenylmethoxyanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 18535837
4-(4-phenylmethoxyanilino)quinazolin-7-ol
CID 135984119

Frequently Asked Questions

What is the IUPAC name of 7-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-6-methoxy-4-N-(4-phenylmethoxyphenyl)quinazoline-4,7-diamine?
The IUPAC name of 7-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-6-methoxy-4-N-(4-phenylmethoxyphenyl)quinazoline-4,7-diamine (CID 67566020) is 7-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-6-methoxy-4-N-(4-phenylmethoxyphenyl)quinazoline-4,7-diamine.
What is the SMILES notation for 7-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-6-methoxy-4-N-(4-phenylmethoxyphenyl)quinazoline-4,7-diamine?
The canonical SMILES for 7-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-6-methoxy-4-N-(4-phenylmethoxyphenyl)quinazoline-4,7-diamine is COc1cc2c(Nc3ccc(OCc4ccccc4)cc3)ncnc2cc1NCCCCN1CCS(=O)(=O)CC1.
What is the InChIKey of 7-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-6-methoxy-4-N-(4-phenylmethoxyphenyl)quinazoline-4,7-diamine?
The InChIKey is SLAJLBHZSSSORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4S/c1-38-29-19-26-27(20-28(29)31-13-5-6-14-35-15-17-40(36,37)18-16-35)32-22-33-30(26)34-24-9-11-25(12-10-24)39-21-23-7-3-2-4-8-23/h2-4,7-12,19-20,22,31H,5-6,13-18,21H2,1H3,(H,32,33,34).
What are the key properties of 7-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-6-methoxy-4-N-(4-phenylmethoxyphenyl)quinazoline-4,7-diamine?
7-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-6-methoxy-4-N-(4-phenylmethoxyphenyl)quinazoline-4,7-diamine has a molecular weight of 561.71 g/mol, XLogP of 4.88, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-6-methoxy-4-N-(4-phenylmethoxyphenyl)quinazoline-4,7-diamine is sourced from PubChem (CID 67566020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).