1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;2-[ethyl-[3-[4-[2-[2-(phenylcarbamoylamino)-1,3-thiazol-5-yl]ethylamino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate

C105H127N28O14PS4 — CID 158861401

IUPAC1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;2-[ethyl-[3-[4-[2-[2-(phenylcarbamoylamino)-1,3-thiazol-5-yl]ethylamino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate
SMILESCCN(CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ncnc2c1)CCOP(=O)(O)O.CCN(CCO)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ncnc2c1.CN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ncnc2c1.COc1cc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ncnc2cc1OCCCN(C)C
InChIInChI=1S/C27H34N7O6PS.C27H33N7O3S.C26H31N7O3S.C25H29N7O2S/c1-2-34(14-16-40-41(36,37)38)13-6-15-39-21-9-10-23-24(17-21)30-19-31-25(23)28-12-11-22-18-29-27(42-22)33-26(35)32-20-7-4-3-5-8-20;1-2-34(14-15-35)13-6-16-37-21-9-10-23-24(17-21)30-19-31-25(23)28-12-11-22-18-29-27(38-22)33-26(36)32-20-7-4-3-5-8-20;1-33(2)12-7-13-36-23-15-21-20(14-22(23)35-3)24(30-17-29-21)27-11-10-19-16-28-26(37-19)32-25(34)31-18-8-5-4-6-9-18;1-32(2)13-6-14-34-19-9-10-21-22(15-19)28-17-29-23(21)26-12-11-20-16-27-25(35-20)31-24(33)30-18-7-4-3-5-8-18/h3-5,7-10,17-19H,2,6,11-16H2,1H3,(H,28,30,31)(H2,36,37,38)(H2,29,32,33,35);3-5,7-10,17-19,35H,2,6,11-16H2,1H3,(H,28,30,31)(H2,29,32,33,36);4-6,8-9,14-17H,7,10-13H2,1-3H3,(H,27,29,30)(H2,28,31,32,34);3-5,7-10,15-17H,6,11-14H2,1-2H3,(H,26,28,29)(H2,27,30,31,33)
InChIKeyJARXISRWMOGRLP-UHFFFAOYSA-N
MW2164.59 g/mol
LogP18.49
Rot. Bonds53

About 1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;2-[ethyl-[3-[4-[2-[2-(phenylcarbamoylamino)-1,3-thiazol-5-yl]ethylamino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate

1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;2-[ethyl-[3-[4-[2-[2-(phenylcarbamoylamino)-1,3-thiazol-5-yl]ethylamino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate (PubChem CID 158861401) has the molecular formula C105H127N28O14PS4 and a molecular weight of 2164.59 g/mol. Its IUPAC name is 1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;2-[ethyl-[3-[4-[2-[2-(phenylcarbamoylamino)-1,3-thiazol-5-yl]ethylamino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;2-[ethyl-[3-[4-[2-[2-(phenylcarbamoylamino)-1,3-thiazol-5-yl]ethylamino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate
PubChem CID158861401
Molecular FormulaC105H127N28O14PS4
Molecular Weight2164.59 g/mol
Exact Mass2162.87
IUPAC Name1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;2-[ethyl-[3-[4-[2-[2-(phenylcarbamoylamino)-1,3-thiazol-5-yl]ethylamino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate
SMILESCCN(CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ncnc2c1)CCOP(=O)(O)O.CCN(CCO)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ncnc2c1.CN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ncnc2c1.COc1cc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ncnc2cc1OCCCN(C)C
InChIInChI=1S/C27H34N7O6PS.C27H33N7O3S.C26H31N7O3S.C25H29N7O2S/c1-2-34(14-16-40-41(36,37)38)13-6-15-39-21-9-10-23-24(17-21)30-19-31-25(23)28-12-11-22-18-29-27(42-22)33-26(35)32-20-7-4-3-5-8-20;1-2-34(14-15-35)13-6-16-37-21-9-10-23-24(17-21)30-19-31-25(23)28-12-11-22-18-29-27(38-22)33-26(36)32-20-7-4-3-5-8-20;1-33(2)12-7-13-36-23-15-21-20(14-22(23)35-3)24(30-17-29-21)27-11-10-19-16-28-26(37-19)32-25(34)31-18-8-5-4-6-9-18;1-32(2)13-6-14-34-19-9-10-21-22(15-19)28-17-29-23(21)26-12-11-20-16-27-25(35-20)31-24(33)30-18-7-4-3-5-8-18/h3-5,7-10,17-19H,2,6,11-16H2,1H3,(H,28,30,31)(H2,36,37,38)(H2,29,32,33,35);3-5,7-10,17-19,35H,2,6,11-16H2,1H3,(H,28,30,31)(H2,29,32,33,36);4-6,8-9,14-17H,7,10-13H2,1-3H3,(H,27,29,30)(H2,28,31,32,34);3-5,7-10,15-17H,6,11-14H2,1-2H3,(H,26,28,29)(H2,27,30,31,33)
InChIKeyJARXISRWMOGRLP-UHFFFAOYSA-N
XLogP18.49
TPSA513.42 Ų
H-Bond Donors15
H-Bond Acceptors36
Rotatable Bonds53
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002164.59
LogP ≤ 518.49
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;2-[ethyl-[3-[4-[2-[2-(phenylcarbamoylamino)-1,3-thiazol-5-yl]ethylamino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;2-[ethyl-[3-[4-[2-[2-(phenylcarbamoylamino)-1,3-thiazol-5-yl]ethylamino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate?
The IUPAC name of 1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;2-[ethyl-[3-[4-[2-[2-(phenylcarbamoylamino)-1,3-thiazol-5-yl]ethylamino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate (CID 158861401) is 1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;2-[ethyl-[3-[4-[2-[2-(phenylcarbamoylamino)-1,3-thiazol-5-yl]ethylamino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate.
What is the SMILES notation for 1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;2-[ethyl-[3-[4-[2-[2-(phenylcarbamoylamino)-1,3-thiazol-5-yl]ethylamino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate?
The canonical SMILES for 1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;2-[ethyl-[3-[4-[2-[2-(phenylcarbamoylamino)-1,3-thiazol-5-yl]ethylamino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate is CCN(CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ncnc2c1)CCOP(=O)(O)O.CCN(CCO)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ncnc2c1.CN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ncnc2c1.COc1cc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ncnc2cc1OCCCN(C)C.
What is the InChIKey of 1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;2-[ethyl-[3-[4-[2-[2-(phenylcarbamoylamino)-1,3-thiazol-5-yl]ethylamino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate?
The InChIKey is JARXISRWMOGRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N7O6PS.C27H33N7O3S.C26H31N7O3S.C25H29N7O2S/c1-2-34(14-16-40-41(36,37)38)13-6-15-39-21-9-10-23-24(17-21)30-19-31-25(23)28-12-11-22-18-29-27(42-22)33-26(35)32-20-7-4-3-5-8-20;1-2-34(14-15-35)13-6-16-37-21-9-10-23-24(17-21)30-19-31-25(23)28-12-11-22-18-29-27(38-22)33-26(36)32-20-7-4-3-5-8-20;1-33(2)12-7-13-36-23-15-21-20(14-22(23)35-3)24(30-17-29-21)27-11-10-19-16-28-26(37-19)32-25(34)31-18-8-5-4-6-9-18;1-32(2)13-6-14-34-19-9-10-21-22(15-19)28-17-29-23(21)26-12-11-20-16-27-25(35-20)31-24(33)30-18-7-4-3-5-8-18/h3-5,7-10,17-19H,2,6,11-16H2,1H3,(H,28,30,31)(H2,36,37,38)(H2,29,32,33,35);3-5,7-10,17-19,35H,2,6,11-16H2,1H3,(H,28,30,31)(H2,29,32,33,36);4-6,8-9,14-17H,7,10-13H2,1-3H3,(H,27,29,30)(H2,28,31,32,34);3-5,7-10,15-17H,6,11-14H2,1-2H3,(H,26,28,29)(H2,27,30,31,33).
What are the key properties of 1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;2-[ethyl-[3-[4-[2-[2-(phenylcarbamoylamino)-1,3-thiazol-5-yl]ethylamino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate?
1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;2-[ethyl-[3-[4-[2-[2-(phenylcarbamoylamino)-1,3-thiazol-5-yl]ethylamino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate has a molecular weight of 2164.59 g/mol, XLogP of 18.49, 53 rotatable bonds, 15 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;2-[ethyl-[3-[4-[2-[2-(phenylcarbamoylamino)-1,3-thiazol-5-yl]ethylamino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate is sourced from PubChem (CID 158861401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).