1-[5-tert-butyl-3-[cyclobuten-1-yl-(3,4-dihydroxypyrrol-1-yl)amino]-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

C40H44N6O5 — CID 91318027

About 1-[5-tert-butyl-3-[cyclobuten-1-yl-(3,4-dihydroxypyrrol-1-yl)amino]-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

1-[5-tert-butyl-3-[cyclobuten-1-yl-(3,4-dihydroxypyrrol-1-yl)amino]-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (PubChem CID 91318027) has the molecular formula C40H44N6O5 and a molecular weight of 688.83 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-[cyclobuten-1-yl-(3,4-dihydroxypyrrol-1-yl)amino]-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-3-[cyclobuten-1-yl-(3,4-dihydroxypyrrol-1-yl)amino]-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
• PubChem CID: 91318027
• Molecular Formula: C40H44N6O5
• Molecular Weight: 688.83 g/mol
• Exact Mass: 688.34
• IUPAC Name: 1-[5-tert-butyl-3-[cyclobuten-1-yl-(3,4-dihydroxypyrrol-1-yl)amino]-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
• SMILES: COc1c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(C(C)(C)C)cc1N(C1=CCC1)n1cc(O)c(O)c1
• InChI: InChI=1S/C40H44N6O5/c1-40(2,3)27-20-34(38(50-4)35(21-27)46(29-8-7-9-29)45-24-36(47)37(48)25-45)43-39(49)42-33-15-14-30(31-10-5-6-11-32(31)33)26-12-13-28(41-22-26)23-44-16-18-51-19-17-44/h5-6,8,10-15,20-22,24-25,47-48H,7,9,16-19,23H2,1-4H3,(H2,42,43,49)
• InChIKey: SGANMBQKHPHLHC-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 124.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.83
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-[cyclobuten-1-yl-(3,4-dihydroxypyrrol-1-yl)amino]-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?

The IUPAC name of 1-[5-tert-butyl-3-[cyclobuten-1-yl-(3,4-dihydroxypyrrol-1-yl)amino]-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (CID 91318027) is 1-[5-tert-butyl-3-[cyclobuten-1-yl-(3,4-dihydroxypyrrol-1-yl)amino]-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.

What is the SMILES notation for 1-[5-tert-butyl-3-[cyclobuten-1-yl-(3,4-dihydroxypyrrol-1-yl)amino]-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?

The canonical SMILES for 1-[5-tert-butyl-3-[cyclobuten-1-yl-(3,4-dihydroxypyrrol-1-yl)amino]-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is COc1c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(C(C)(C)C)cc1N(C1=CCC1)n1cc(O)c(O)c1.

What is the InChIKey of 1-[5-tert-butyl-3-[cyclobuten-1-yl-(3,4-dihydroxypyrrol-1-yl)amino]-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?

The InChIKey is SGANMBQKHPHLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N6O5/c1-40(2,3)27-20-34(38(50-4)35(21-27)46(29-8-7-9-29)45-24-36(47)37(48)25-45)43-39(49)42-33-15-14-30(31-10-5-6-11-32(31)33)26-12-13-28(41-22-26)23-44-16-18-51-19-17-44/h5-6,8,10-15,20-22,24-25,47-48H,7,9,16-19,23H2,1-4H3,(H2,42,43,49).

What are the key properties of 1-[5-tert-butyl-3-[cyclobuten-1-yl-(3,4-dihydroxypyrrol-1-yl)amino]-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?

1-[5-tert-butyl-3-[cyclobuten-1-yl-(3,4-dihydroxypyrrol-1-yl)amino]-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea has a molecular weight of 688.83 g/mol, XLogP of 7.84, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-tert-butyl-3-[cyclobuten-1-yl-(3,4-dihydroxypyrrol-1-yl)amino]-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is sourced from PubChem (CID 91318027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).