1-[5-bromo-4-methyl-N-[(5-methylpyrazin-2-yl)carbamoyl]-2-(morpholin-2-ylmethoxy)anilino]-1-[5-chloro-2-(thiomorpholin-2-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea

C35H40BrClN10O5S — CID 69071397

IUPAC1-[5-bromo-4-methyl-N-[(5-methylpyrazin-2-yl)carbamoyl]-2-(morpholin-2-ylmethoxy)anilino]-1-[5-chloro-2-(thiomorpholin-2-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea
SMILESCc1cnc(NC(=O)N(c2cc(Br)c(C)cc2OCC2CNCCO2)N(C(=O)Nc2cnc(C)cn2)c2cc(Cl)ccc2OCC2CNCCS2)cn1
InChIInChI=1S/C35H40BrClN10O5S/c1-21-10-31(51-19-25-15-38-6-8-50-25)29(12-27(21)36)47(35(49)45-33-18-41-23(3)14-43-33)46(34(48)44-32-17-40-22(2)13-42-32)28-11-24(37)4-5-30(28)52-20-26-16-39-7-9-53-26/h4-5,10-14,17-18,25-26,38-39H,6-9,15-16,19-20H2,1-3H3,(H,42,44,48)(H,43,45,49)
InChIKeyPARICQURUPSLDF-UHFFFAOYSA-N
MW828.19 g/mol
LogP5.75
Rot. Bonds10

About 1-[5-bromo-4-methyl-N-[(5-methylpyrazin-2-yl)carbamoyl]-2-(morpholin-2-ylmethoxy)anilino]-1-[5-chloro-2-(thiomorpholin-2-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea

1-[5-bromo-4-methyl-N-[(5-methylpyrazin-2-yl)carbamoyl]-2-(morpholin-2-ylmethoxy)anilino]-1-[5-chloro-2-(thiomorpholin-2-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea (PubChem CID 69071397) has the molecular formula C35H40BrClN10O5S and a molecular weight of 828.19 g/mol. Its IUPAC name is 1-[5-bromo-4-methyl-N-[(5-methylpyrazin-2-yl)carbamoyl]-2-(morpholin-2-ylmethoxy)anilino]-1-[5-chloro-2-(thiomorpholin-2-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea.

Molecular Properties

Compound Name1-[5-bromo-4-methyl-N-[(5-methylpyrazin-2-yl)carbamoyl]-2-(morpholin-2-ylmethoxy)anilino]-1-[5-chloro-2-(thiomorpholin-2-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea
PubChem CID69071397
Molecular FormulaC35H40BrClN10O5S
Molecular Weight828.19 g/mol
Exact Mass826.18
IUPAC Name1-[5-bromo-4-methyl-N-[(5-methylpyrazin-2-yl)carbamoyl]-2-(morpholin-2-ylmethoxy)anilino]-1-[5-chloro-2-(thiomorpholin-2-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea
SMILESCc1cnc(NC(=O)N(c2cc(Br)c(C)cc2OCC2CNCCO2)N(C(=O)Nc2cnc(C)cn2)c2cc(Cl)ccc2OCC2CNCCS2)cn1
InChIInChI=1S/C35H40BrClN10O5S/c1-21-10-31(51-19-25-15-38-6-8-50-25)29(12-27(21)36)47(35(49)45-33-18-41-23(3)14-43-33)46(34(48)44-32-17-40-22(2)13-42-32)28-11-24(37)4-5-30(28)52-20-26-16-39-7-9-53-26/h4-5,10-14,17-18,25-26,38-39H,6-9,15-16,19-20H2,1-3H3,(H,42,44,48)(H,43,45,49)
InChIKeyPARICQURUPSLDF-UHFFFAOYSA-N
XLogP5.75
TPSA167.99 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.19
LogP ≤ 55.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-4-methyl-N-[(5-methylpyrazin-2-yl)carbamoyl]-2-(morpholin-2-ylmethoxy)anilino]-1-[5-chloro-2-(thiomorpholin-2-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea?
The IUPAC name of 1-[5-bromo-4-methyl-N-[(5-methylpyrazin-2-yl)carbamoyl]-2-(morpholin-2-ylmethoxy)anilino]-1-[5-chloro-2-(thiomorpholin-2-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea (CID 69071397) is 1-[5-bromo-4-methyl-N-[(5-methylpyrazin-2-yl)carbamoyl]-2-(morpholin-2-ylmethoxy)anilino]-1-[5-chloro-2-(thiomorpholin-2-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea.
What is the SMILES notation for 1-[5-bromo-4-methyl-N-[(5-methylpyrazin-2-yl)carbamoyl]-2-(morpholin-2-ylmethoxy)anilino]-1-[5-chloro-2-(thiomorpholin-2-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea?
The canonical SMILES for 1-[5-bromo-4-methyl-N-[(5-methylpyrazin-2-yl)carbamoyl]-2-(morpholin-2-ylmethoxy)anilino]-1-[5-chloro-2-(thiomorpholin-2-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea is Cc1cnc(NC(=O)N(c2cc(Br)c(C)cc2OCC2CNCCO2)N(C(=O)Nc2cnc(C)cn2)c2cc(Cl)ccc2OCC2CNCCS2)cn1.
What is the InChIKey of 1-[5-bromo-4-methyl-N-[(5-methylpyrazin-2-yl)carbamoyl]-2-(morpholin-2-ylmethoxy)anilino]-1-[5-chloro-2-(thiomorpholin-2-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea?
The InChIKey is PARICQURUPSLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40BrClN10O5S/c1-21-10-31(51-19-25-15-38-6-8-50-25)29(12-27(21)36)47(35(49)45-33-18-41-23(3)14-43-33)46(34(48)44-32-17-40-22(2)13-42-32)28-11-24(37)4-5-30(28)52-20-26-16-39-7-9-53-26/h4-5,10-14,17-18,25-26,38-39H,6-9,15-16,19-20H2,1-3H3,(H,42,44,48)(H,43,45,49).
What are the key properties of 1-[5-bromo-4-methyl-N-[(5-methylpyrazin-2-yl)carbamoyl]-2-(morpholin-2-ylmethoxy)anilino]-1-[5-chloro-2-(thiomorpholin-2-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea?
1-[5-bromo-4-methyl-N-[(5-methylpyrazin-2-yl)carbamoyl]-2-(morpholin-2-ylmethoxy)anilino]-1-[5-chloro-2-(thiomorpholin-2-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea has a molecular weight of 828.19 g/mol, XLogP of 5.75, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-4-methyl-N-[(5-methylpyrazin-2-yl)carbamoyl]-2-(morpholin-2-ylmethoxy)anilino]-1-[5-chloro-2-(thiomorpholin-2-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea is sourced from PubChem (CID 69071397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).