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

C37H39N7O4 — CID 135345270

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

1-[8-[bis[(4-methoxyphenyl)methyl]amino]-6-(4-ethyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea (PubChem CID 135345270) has the molecular formula C37H39N7O4 and a molecular weight of 645.76 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-methyl-2-oxopyrrolidin-3-yl)urea.

Molecular Properties

• Compound Name: 1-[8-[bis[(4-methoxyphenyl)methyl]amino]-6-(4-ethyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea
• PubChem CID: 135345270
• Molecular Formula: C37H39N7O4
• Molecular Weight: 645.76 g/mol
• Exact Mass: 645.31
• IUPAC Name: 1-[8-[bis[(4-methoxyphenyl)methyl]amino]-6-(4-ethyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea
• SMILES: CCc1ccncc1-c1cc2cc(NC(=O)NC3CCN(C)C3=O)ncc2c(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)n1
• InChI: InChI=1S/C37H39N7O4/c1-5-26-14-16-38-20-30(26)33-18-27-19-34(42-37(46)41-32-15-17-43(2)36(32)45)39-21-31(27)35(40-33)44(22-24-6-10-28(47-3)11-7-24)23-25-8-12-29(48-4)13-9-25/h6-14,16,18-21,32H,5,15,17,22-23H2,1-4H3,(H2,39,41,42,46)
• InChIKey: PWKQUJPMIRXTCA-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 121.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.76
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-methyl-2-oxopyrrolidin-3-yl)urea?

The IUPAC name of 1-[8-[bis[(4-methoxyphenyl)methyl]amino]-6-(4-ethyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea (CID 135345270) is 1-[8-[bis[(4-methoxyphenyl)methyl]amino]-6-(4-ethyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1-methyl-2-oxopyrrolidin-3-yl)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-methyl-2-oxopyrrolidin-3-yl)urea?

The canonical SMILES for 1-[8-[bis[(4-methoxyphenyl)methyl]amino]-6-(4-ethyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea is CCc1ccncc1-c1cc2cc(NC(=O)NC3CCN(C)C3=O)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-methyl-2-oxopyrrolidin-3-yl)urea?

The InChIKey is PWKQUJPMIRXTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N7O4/c1-5-26-14-16-38-20-30(26)33-18-27-19-34(42-37(46)41-32-15-17-43(2)36(32)45)39-21-31(27)35(40-33)44(22-24-6-10-28(47-3)11-7-24)23-25-8-12-29(48-4)13-9-25/h6-14,16,18-21,32H,5,15,17,22-23H2,1-4H3,(H2,39,41,42,46).

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-methyl-2-oxopyrrolidin-3-yl)urea?

1-[8-[bis[(4-methoxyphenyl)methyl]amino]-6-(4-ethyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea has a molecular weight of 645.76 g/mol, XLogP of 5.83, 11 rotatable bonds, 2 hydrogen bond donors, and 8 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-methyl-2-oxopyrrolidin-3-yl)urea is sourced from PubChem (CID 135345270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).