1-[5-tert-butyl-2-methoxy-3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

C37H40N6O5 — CID 23003115

IUPAC1-[5-tert-butyl-2-methoxy-3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
SMILESCNc1c(Nc2cc(C(C)(C)C)cc(NC(=O)Nc3ccc(-c4ccc(CN5CCOCC5)nc4)c4ccccc34)c2OC)c(=O)c1=O
InChIInChI=1S/C37H40N6O5/c1-37(2,3)23-18-29(40-32-31(38-4)33(44)34(32)45)35(47-5)30(19-23)42-36(46)41-28-13-12-25(26-8-6-7-9-27(26)28)22-10-11-24(39-20-22)21-43-14-16-48-17-15-43/h6-13,18-20,38,40H,14-17,21H2,1-5H3,(H2,41,42,46)
InChIKeyMWAYSLAJTSOADE-UHFFFAOYSA-N
MW648.76 g/mol
LogP6.07
Rot. Bonds9

About 1-[5-tert-butyl-2-methoxy-3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

1-[5-tert-butyl-2-methoxy-3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (PubChem CID 23003115) has the molecular formula C37H40N6O5 and a molecular weight of 648.76 g/mol. Its IUPAC name is 1-[5-tert-butyl-2-methoxy-3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[5-tert-butyl-2-methoxy-3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
PubChem CID23003115
Molecular FormulaC37H40N6O5
Molecular Weight648.76 g/mol
Exact Mass648.31
IUPAC Name1-[5-tert-butyl-2-methoxy-3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
SMILESCNc1c(Nc2cc(C(C)(C)C)cc(NC(=O)Nc3ccc(-c4ccc(CN5CCOCC5)nc4)c4ccccc34)c2OC)c(=O)c1=O
InChIInChI=1S/C37H40N6O5/c1-37(2,3)23-18-29(40-32-31(38-4)33(44)34(32)45)35(47-5)30(19-23)42-36(46)41-28-13-12-25(26-8-6-7-9-27(26)28)22-10-11-24(39-20-22)21-43-14-16-48-17-15-43/h6-13,18-20,38,40H,14-17,21H2,1-5H3,(H2,41,42,46)
InChIKeyMWAYSLAJTSOADE-UHFFFAOYSA-N
XLogP6.07
TPSA133.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.76
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-2-methoxy-3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The IUPAC name of 1-[5-tert-butyl-2-methoxy-3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (CID 23003115) is 1-[5-tert-butyl-2-methoxy-3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.
What is the SMILES notation for 1-[5-tert-butyl-2-methoxy-3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The canonical SMILES for 1-[5-tert-butyl-2-methoxy-3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is CNc1c(Nc2cc(C(C)(C)C)cc(NC(=O)Nc3ccc(-c4ccc(CN5CCOCC5)nc4)c4ccccc34)c2OC)c(=O)c1=O.
What is the InChIKey of 1-[5-tert-butyl-2-methoxy-3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The InChIKey is MWAYSLAJTSOADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N6O5/c1-37(2,3)23-18-29(40-32-31(38-4)33(44)34(32)45)35(47-5)30(19-23)42-36(46)41-28-13-12-25(26-8-6-7-9-27(26)28)22-10-11-24(39-20-22)21-43-14-16-48-17-15-43/h6-13,18-20,38,40H,14-17,21H2,1-5H3,(H2,41,42,46).
What are the key properties of 1-[5-tert-butyl-2-methoxy-3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
1-[5-tert-butyl-2-methoxy-3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea has a molecular weight of 648.76 g/mol, XLogP of 6.07, 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-2-methoxy-3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is sourced from PubChem (CID 23003115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).