N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methyl-4-(1,3-thiazolidin-3-ylmethyl)benzamide

C29H40N6O3S — CID 10602797

IUPACN-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methyl-4-(1,3-thiazolidin-3-ylmethyl)benzamide
SMILESCOc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccc(CN4CCSC4)cc3)nc(N)c2cc1OC
InChIInChI=1S/C29H40N6O3S/c1-33(28(36)22-11-9-21(10-12-22)19-35-15-16-39-20-35)13-7-5-6-8-14-34(2)29-31-24-18-26(38-4)25(37-3)17-23(24)27(30)32-29/h9-12,17-18H,5-8,13-16,19-20H2,1-4H3,(H2,30,31,32)
InChIKeyYFEUUISKXLCYAK-UHFFFAOYSA-N
MW552.75 g/mol
LogP4.50
Rot. Bonds13

About N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methyl-4-(1,3-thiazolidin-3-ylmethyl)benzamide

N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methyl-4-(1,3-thiazolidin-3-ylmethyl)benzamide (PubChem CID 10602797) has the molecular formula C29H40N6O3S and a molecular weight of 552.75 g/mol. Its IUPAC name is N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methyl-4-(1,3-thiazolidin-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methyl-4-(1,3-thiazolidin-3-ylmethyl)benzamide
PubChem CID10602797
Molecular FormulaC29H40N6O3S
Molecular Weight552.75 g/mol
Exact Mass552.29
IUPAC NameN-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methyl-4-(1,3-thiazolidin-3-ylmethyl)benzamide
SMILESCOc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccc(CN4CCSC4)cc3)nc(N)c2cc1OC
InChIInChI=1S/C29H40N6O3S/c1-33(28(36)22-11-9-21(10-12-22)19-35-15-16-39-20-35)13-7-5-6-8-14-34(2)29-31-24-18-26(38-4)25(37-3)17-23(24)27(30)32-29/h9-12,17-18H,5-8,13-16,19-20H2,1-4H3,(H2,30,31,32)
InChIKeyYFEUUISKXLCYAK-UHFFFAOYSA-N
XLogP4.50
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.75
LogP ≤ 54.50
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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Frequently Asked Questions

What is the IUPAC name of N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methyl-4-(1,3-thiazolidin-3-ylmethyl)benzamide?
The IUPAC name of N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methyl-4-(1,3-thiazolidin-3-ylmethyl)benzamide (CID 10602797) is N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methyl-4-(1,3-thiazolidin-3-ylmethyl)benzamide.
What is the SMILES notation for N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methyl-4-(1,3-thiazolidin-3-ylmethyl)benzamide?
The canonical SMILES for N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methyl-4-(1,3-thiazolidin-3-ylmethyl)benzamide is COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccc(CN4CCSC4)cc3)nc(N)c2cc1OC.
What is the InChIKey of N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methyl-4-(1,3-thiazolidin-3-ylmethyl)benzamide?
The InChIKey is YFEUUISKXLCYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O3S/c1-33(28(36)22-11-9-21(10-12-22)19-35-15-16-39-20-35)13-7-5-6-8-14-34(2)29-31-24-18-26(38-4)25(37-3)17-23(24)27(30)32-29/h9-12,17-18H,5-8,13-16,19-20H2,1-4H3,(H2,30,31,32).
What are the key properties of N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methyl-4-(1,3-thiazolidin-3-ylmethyl)benzamide?
N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methyl-4-(1,3-thiazolidin-3-ylmethyl)benzamide has a molecular weight of 552.75 g/mol, XLogP of 4.50, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methyl-4-(1,3-thiazolidin-3-ylmethyl)benzamide is sourced from PubChem (CID 10602797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).