1-[5-[2-[[7-[3-(dimethylamino)propoxy]-1,8-naphthyridin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea

C115H128N26O8S3 — CID 159346299

IUPAC1-[5-[2-[[7-[3-(dimethylamino)propoxy]-1,8-naphthyridin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea
SMILESCN(C)CCCOc1ccc(-c2nc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ccnc3s2)cc1.CN(C)CCCOc1ccc(-c2nc3nccc(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)c3[nH]2)cc1.CN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ccnc2c1.CN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ccnc2n1
InChIInChI=1S/C32H35N7O2.C32H34N6O2S.C26H30N6O2S.C25H29N7O2S/c1-39(2)21-6-22-41-27-15-11-24(12-16-27)30-37-29-28(18-20-34-31(29)38-30)33-19-17-23-9-13-26(14-10-23)36-32(40)35-25-7-4-3-5-8-25;1-38(2)21-6-22-40-27-15-11-24(12-16-27)30-37-29-28(18-20-34-31(29)41-30)33-19-17-23-9-13-26(14-10-23)36-32(39)35-25-7-4-3-5-8-25;1-32(2)15-6-16-34-20-9-10-22-23(12-14-28-24(22)17-20)27-13-11-21-18-29-26(35-21)31-25(33)30-19-7-4-3-5-8-19;1-32(2)15-6-16-34-22-10-9-20-21(12-14-27-23(20)30-22)26-13-11-19-17-28-25(35-19)31-24(33)29-18-7-4-3-5-8-18/h3-5,7-16,18,20H,6,17,19,21-22H2,1-2H3,(H2,35,36,40)(H2,33,34,37,38);3-5,7-16,18,20H,6,17,19,21-22H2,1-2H3,(H,33,34)(H2,35,36,39);3-5,7-10,12,14,17-18H,6,11,13,15-16H2,1-2H3,(H,27,28)(H2,29,30,31,33);3-5,7-10,12,14,17H,6,11,13,15-16H2,1-2H3,(H,26,27,30)(H2,28,29,31,33)
InChIKeyLGTPGQXEZONOEQ-UHFFFAOYSA-N
MW2098.66 g/mol
LogP23.28
Rot. Bonds46

About 1-[5-[2-[[7-[3-(dimethylamino)propoxy]-1,8-naphthyridin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea

1-[5-[2-[[7-[3-(dimethylamino)propoxy]-1,8-naphthyridin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea (PubChem CID 159346299) has the molecular formula C115H128N26O8S3 and a molecular weight of 2098.66 g/mol. Its IUPAC name is 1-[5-[2-[[7-[3-(dimethylamino)propoxy]-1,8-naphthyridin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-[2-[[7-[3-(dimethylamino)propoxy]-1,8-naphthyridin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea
PubChem CID159346299
Molecular FormulaC115H128N26O8S3
Molecular Weight2098.66 g/mol
Exact Mass2096.96
IUPAC Name1-[5-[2-[[7-[3-(dimethylamino)propoxy]-1,8-naphthyridin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea
SMILESCN(C)CCCOc1ccc(-c2nc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ccnc3s2)cc1.CN(C)CCCOc1ccc(-c2nc3nccc(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)c3[nH]2)cc1.CN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ccnc2c1.CN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ccnc2n1
InChIInChI=1S/C32H35N7O2.C32H34N6O2S.C26H30N6O2S.C25H29N7O2S/c1-39(2)21-6-22-41-27-15-11-24(12-16-27)30-37-29-28(18-20-34-31(29)38-30)33-19-17-23-9-13-26(14-10-23)36-32(40)35-25-7-4-3-5-8-25;1-38(2)21-6-22-40-27-15-11-24(12-16-27)30-37-29-28(18-20-34-31(29)41-30)33-19-17-23-9-13-26(14-10-23)36-32(39)35-25-7-4-3-5-8-25;1-32(2)15-6-16-34-20-9-10-22-23(12-14-28-24(22)17-20)27-13-11-21-18-29-26(35-21)31-25(33)30-19-7-4-3-5-8-19;1-32(2)15-6-16-34-22-10-9-20-21(12-14-27-23(20)30-22)26-13-11-19-17-28-25(35-19)31-24(33)29-18-7-4-3-5-8-18/h3-5,7-16,18,20H,6,17,19,21-22H2,1-2H3,(H2,35,36,40)(H2,33,34,37,38);3-5,7-16,18,20H,6,17,19,21-22H2,1-2H3,(H,33,34)(H2,35,36,39);3-5,7-10,12,14,17-18H,6,11,13,15-16H2,1-2H3,(H,27,28)(H2,29,30,31,33);3-5,7-10,12,14,17H,6,11,13,15-16H2,1-2H3,(H,26,27,30)(H2,28,29,31,33)
InChIKeyLGTPGQXEZONOEQ-UHFFFAOYSA-N
XLogP23.28
TPSA394.32 Ų
H-Bond Donors13
H-Bond Acceptors28
Rotatable Bonds46
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002098.66
LogP ≤ 523.28
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 1-[5-[2-[[7-[3-(dimethylamino)propoxy]-1,8-naphthyridin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[[7-[3-(dimethylamino)propoxy]-1,8-naphthyridin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
The IUPAC name of 1-[5-[2-[[7-[3-(dimethylamino)propoxy]-1,8-naphthyridin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea (CID 159346299) is 1-[5-[2-[[7-[3-(dimethylamino)propoxy]-1,8-naphthyridin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[5-[2-[[7-[3-(dimethylamino)propoxy]-1,8-naphthyridin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
The canonical SMILES for 1-[5-[2-[[7-[3-(dimethylamino)propoxy]-1,8-naphthyridin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea is CN(C)CCCOc1ccc(-c2nc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ccnc3s2)cc1.CN(C)CCCOc1ccc(-c2nc3nccc(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)c3[nH]2)cc1.CN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ccnc2c1.CN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ccnc2n1.
What is the InChIKey of 1-[5-[2-[[7-[3-(dimethylamino)propoxy]-1,8-naphthyridin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
The InChIKey is LGTPGQXEZONOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O2.C32H34N6O2S.C26H30N6O2S.C25H29N7O2S/c1-39(2)21-6-22-41-27-15-11-24(12-16-27)30-37-29-28(18-20-34-31(29)38-30)33-19-17-23-9-13-26(14-10-23)36-32(40)35-25-7-4-3-5-8-25;1-38(2)21-6-22-40-27-15-11-24(12-16-27)30-37-29-28(18-20-34-31(29)41-30)33-19-17-23-9-13-26(14-10-23)36-32(39)35-25-7-4-3-5-8-25;1-32(2)15-6-16-34-20-9-10-22-23(12-14-28-24(22)17-20)27-13-11-21-18-29-26(35-21)31-25(33)30-19-7-4-3-5-8-19;1-32(2)15-6-16-34-22-10-9-20-21(12-14-27-23(20)30-22)26-13-11-19-17-28-25(35-19)31-24(33)29-18-7-4-3-5-8-18/h3-5,7-16,18,20H,6,17,19,21-22H2,1-2H3,(H2,35,36,40)(H2,33,34,37,38);3-5,7-16,18,20H,6,17,19,21-22H2,1-2H3,(H,33,34)(H2,35,36,39);3-5,7-10,12,14,17-18H,6,11,13,15-16H2,1-2H3,(H,27,28)(H2,29,30,31,33);3-5,7-10,12,14,17H,6,11,13,15-16H2,1-2H3,(H,26,27,30)(H2,28,29,31,33).
What are the key properties of 1-[5-[2-[[7-[3-(dimethylamino)propoxy]-1,8-naphthyridin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
1-[5-[2-[[7-[3-(dimethylamino)propoxy]-1,8-naphthyridin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea has a molecular weight of 2098.66 g/mol, XLogP of 23.28, 46 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[[7-[3-(dimethylamino)propoxy]-1,8-naphthyridin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea is sourced from PubChem (CID 159346299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).