1-[8-[bis[(4-methoxyphenyl)methyl]amino]-6-(4-ethyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea

C36H35N7O3S — CID 135344957

About 1-[8-[bis[(4-methoxyphenyl)methyl]amino]-6-(4-ethyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea

1-[8-[bis[(4-methoxyphenyl)methyl]amino]-6-(4-ethyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea (PubChem CID 135344957) has the molecular formula C36H35N7O3S and a molecular weight of 645.79 g/mol. Its IUPAC name is 1-[8-[bis[(4-methoxyphenyl)methyl]amino]-6-(4-ethyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[8-[bis[(4-methoxyphenyl)methyl]amino]-6-(4-ethyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea
• PubChem CID: 135344957
• Molecular Formula: C36H35N7O3S
• Molecular Weight: 645.79 g/mol
• Exact Mass: 645.25
• IUPAC Name: 1-[8-[bis[(4-methoxyphenyl)methyl]amino]-6-(4-ethyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea
• SMILES: CCc1ccncc1-c1cc2cc(NC(=O)NCc3cncs3)ncc2c(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)n1
• InChI: InChI=1S/C36H35N7O3S/c1-4-26-13-14-37-19-31(26)33-15-27-16-34(42-36(44)40-18-30-17-38-23-47-30)39-20-32(27)35(41-33)43(21-24-5-9-28(45-2)10-6-24)22-25-7-11-29(46-3)12-8-25/h5-17,19-20,23H,4,18,21-22H2,1-3H3,(H2,39,40,42,44)
• InChIKey: ACEHEMATACSCSA-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 114.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.79
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[8-[bis[(4-methoxyphenyl)methyl]amino]-6-(4-ethyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea?

The IUPAC name of 1-[8-[bis[(4-methoxyphenyl)methyl]amino]-6-(4-ethyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea (CID 135344957) is 1-[8-[bis[(4-methoxyphenyl)methyl]amino]-6-(4-ethyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea.

What is the SMILES notation for 1-[8-[bis[(4-methoxyphenyl)methyl]amino]-6-(4-ethyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea?

The canonical SMILES for 1-[8-[bis[(4-methoxyphenyl)methyl]amino]-6-(4-ethyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea is CCc1ccncc1-c1cc2cc(NC(=O)NCc3cncs3)ncc2c(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)n1.

What is the InChIKey of 1-[8-[bis[(4-methoxyphenyl)methyl]amino]-6-(4-ethyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea?

The InChIKey is ACEHEMATACSCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N7O3S/c1-4-26-13-14-37-19-31(26)33-15-27-16-34(42-36(44)40-18-30-17-38-23-47-30)39-20-32(27)35(41-33)43(21-24-5-9-28(45-2)10-6-24)22-25-7-11-29(46-3)12-8-25/h5-17,19-20,23H,4,18,21-22H2,1-3H3,(H2,39,40,42,44).

What are the key properties of 1-[8-[bis[(4-methoxyphenyl)methyl]amino]-6-(4-ethyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea?

1-[8-[bis[(4-methoxyphenyl)methyl]amino]-6-(4-ethyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea has a molecular weight of 645.79 g/mol, XLogP of 7.26, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[bis[(4-methoxyphenyl)methyl]amino]-6-(4-ethyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea is sourced from PubChem (CID 135344957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).