1-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzoxazol-2-yl]-3-thiophen-2-ylurea

C29H32N8O4S — CID 67057023

IUPAC1-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzoxazol-2-yl]-3-thiophen-2-ylurea
SMILESCOc1cc2c(Nc3ccc4nc(NC(=O)Nc5cccs5)oc4c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C29H32N8O4S/c1-36-9-11-37(12-10-36)8-4-13-40-25-17-22-20(16-24(25)39-2)27(31-18-30-22)32-19-6-7-21-23(15-19)41-29(33-21)35-28(38)34-26-5-3-14-42-26/h3,5-7,14-18H,4,8-13H2,1-2H3,(H,30,31,32)(H2,33,34,35,38)
InChIKeyAPLYBYWPKRJDCZ-UHFFFAOYSA-N
MW588.69 g/mol
LogP5.24
Rot. Bonds10

About 1-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzoxazol-2-yl]-3-thiophen-2-ylurea

1-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzoxazol-2-yl]-3-thiophen-2-ylurea (PubChem CID 67057023) has the molecular formula C29H32N8O4S and a molecular weight of 588.69 g/mol. Its IUPAC name is 1-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzoxazol-2-yl]-3-thiophen-2-ylurea.

Molecular Properties

Compound Name1-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzoxazol-2-yl]-3-thiophen-2-ylurea
PubChem CID67057023
Molecular FormulaC29H32N8O4S
Molecular Weight588.69 g/mol
Exact Mass588.23
IUPAC Name1-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzoxazol-2-yl]-3-thiophen-2-ylurea
SMILESCOc1cc2c(Nc3ccc4nc(NC(=O)Nc5cccs5)oc4c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C29H32N8O4S/c1-36-9-11-37(12-10-36)8-4-13-40-25-17-22-20(16-24(25)39-2)27(31-18-30-22)32-19-6-7-21-23(15-19)41-29(33-21)35-28(38)34-26-5-3-14-42-26/h3,5-7,14-18H,4,8-13H2,1-2H3,(H,30,31,32)(H2,33,34,35,38)
InChIKeyAPLYBYWPKRJDCZ-UHFFFAOYSA-N
XLogP5.24
TPSA129.91 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500588.69
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzoxazol-2-yl]-3-thiophen-2-ylurea with MolForge

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Related Compounds

1-[2-chloro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]-3-phenylurea
CID 134152440
1-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]-3-(3-methylphenyl)urea
CID 51347470
1-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 51348659
1-(2,4-difluorophenyl)-3-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]urea
CID 51347321
1-[(2-chlorophenyl)methyl]-3-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]urea
CID 51348072
N-(1H-indol-5-yl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 22030671
N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 46225635
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 46225610
3-methoxy-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide
CID 66550689
N-(2-aminophenyl)-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide
CID 71471023
N-(1H-indol-6-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 22030892
7-methoxy-N-(3-methyl-4-phosphanylphenyl)-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 170088513

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzoxazol-2-yl]-3-thiophen-2-ylurea?
The IUPAC name of 1-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzoxazol-2-yl]-3-thiophen-2-ylurea (CID 67057023) is 1-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzoxazol-2-yl]-3-thiophen-2-ylurea.
What is the SMILES notation for 1-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzoxazol-2-yl]-3-thiophen-2-ylurea?
The canonical SMILES for 1-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzoxazol-2-yl]-3-thiophen-2-ylurea is COc1cc2c(Nc3ccc4nc(NC(=O)Nc5cccs5)oc4c3)ncnc2cc1OCCCN1CCN(C)CC1.
What is the InChIKey of 1-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzoxazol-2-yl]-3-thiophen-2-ylurea?
The InChIKey is APLYBYWPKRJDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O4S/c1-36-9-11-37(12-10-36)8-4-13-40-25-17-22-20(16-24(25)39-2)27(31-18-30-22)32-19-6-7-21-23(15-19)41-29(33-21)35-28(38)34-26-5-3-14-42-26/h3,5-7,14-18H,4,8-13H2,1-2H3,(H,30,31,32)(H2,33,34,35,38).
What are the key properties of 1-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzoxazol-2-yl]-3-thiophen-2-ylurea?
1-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzoxazol-2-yl]-3-thiophen-2-ylurea has a molecular weight of 588.69 g/mol, XLogP of 5.24, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzoxazol-2-yl]-3-thiophen-2-ylurea is sourced from PubChem (CID 67057023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).