N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine

C31H34N6O2S — CID 46225688

IUPACN-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3C)ncnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C31H34N6O2S/c1-21-17-22(31-35-25-7-4-5-8-29(25)40-31)9-10-24(21)34-30-23-18-27(38-3)28(19-26(23)32-20-33-30)39-16-6-11-37-14-12-36(2)13-15-37/h4-5,7-10,17-20H,6,11-16H2,1-3H3,(H,32,33,34)
InChIKeySSHDKAJDJAVHAF-UHFFFAOYSA-N
MW554.72 g/mol
LogP5.98
Rot. Bonds9

About N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine

N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine (PubChem CID 46225688) has the molecular formula C31H34N6O2S and a molecular weight of 554.72 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
PubChem CID46225688
Molecular FormulaC31H34N6O2S
Molecular Weight554.72 g/mol
Exact Mass554.25
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3C)ncnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C31H34N6O2S/c1-21-17-22(31-35-25-7-4-5-8-29(25)40-31)9-10-24(21)34-30-23-18-27(38-3)28(19-26(23)32-20-33-30)39-16-6-11-37-14-12-36(2)13-15-37/h4-5,7-10,17-20H,6,11-16H2,1-3H3,(H,32,33,34)
InChIKeySSHDKAJDJAVHAF-UHFFFAOYSA-N
XLogP5.98
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.72
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4-(3-(6,7-Diethoxy-Quinazolin-4-Ylamino)-Phenyl)-Thiazol-2-Yl)-Methanol
CID 5740
4Sc-203
CID 44467821
N-[2-(7-methoxy-4-morpholin-4-yl-quinazolin-6-yl)oxyethyl]-1,3-benzothiazol-2-amine
CID 137332065
N-(3-fluorophenyl)-2-[2-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide
CID 11512480
N-(3-fluorophenyl)-2-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide
CID 11548500
[1-[3-[4-[[5-[(3-Fluorophenyl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methanol
CID 11664170
2-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazol-5-yl]-N-phenylacetamide
CID 44591701
7-[5,6-Dimethoxy-2-(1,3-thiazol-2-yl)benzimidazol-1-yl]-6-methylquinazoline-2,4-diamine
CID 76336487
(6,7-Diethoxy-quinazolin-4-yl)-[2-fluoro-5-(2-methyl-thiazol-4-yl)-phenyl]-amine
CID 10002470
(6,7-Diethoxy-quinazolin-4-yl)-[2-methoxy-5-(2-methyl-thiazol-4-yl)-phenyl]-amine
CID 10127296
(6,7-Diethoxy-quinazolin-4-yl)-[3-(2-methyl-thiazol-4-yl)-phenyl]-amine
CID 10136035
(6-Ethoxy-7-isopropoxy-quinazolin-4-yl)-[3-(2-methyl-thiazol-4-yl)-phenyl]-amine
CID 10136935

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine (CID 46225688) is N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine is COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3C)ncnc2cc1OCCCN1CCN(C)CC1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?
The InChIKey is SSHDKAJDJAVHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O2S/c1-21-17-22(31-35-25-7-4-5-8-29(25)40-31)9-10-24(21)34-30-23-18-27(38-3)28(19-26(23)32-20-33-30)39-16-6-11-37-14-12-36(2)13-15-37/h4-5,7-10,17-20H,6,11-16H2,1-3H3,(H,32,33,34).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine has a molecular weight of 554.72 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine is sourced from PubChem (CID 46225688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).