1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-(2-methylsulfonylethyl)urea

C29H26ClFN6O4S — CID 11657332

IUPAC1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-(2-methylsulfonylethyl)urea
SMILESCS(=O)(=O)CCNC(=O)NCc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1
InChIInChI=1S/C29H26ClFN6O4S/c1-42(39,40)13-12-33-29(38)34-17-25-7-3-6-23(36-25)9-8-21-16-32-19-35-28(21)37-24-10-11-27(26(30)15-24)41-18-20-4-2-5-22(31)14-20/h2-7,10-11,14-16,19H,12-13,17-18H2,1H3,(H,32,35,37)(H2,33,34,38)
InChIKeyKJDFHCUXSFQUTK-UHFFFAOYSA-N
MW609.08 g/mol
LogP4.23
Rot. Bonds10

About 1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-(2-methylsulfonylethyl)urea

1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-(2-methylsulfonylethyl)urea (PubChem CID 11657332) has the molecular formula C29H26ClFN6O4S and a molecular weight of 609.08 g/mol. Its IUPAC name is 1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-(2-methylsulfonylethyl)urea.

Molecular Properties

Compound Name1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-(2-methylsulfonylethyl)urea
PubChem CID11657332
Molecular FormulaC29H26ClFN6O4S
Molecular Weight609.08 g/mol
Exact Mass608.14
IUPAC Name1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-(2-methylsulfonylethyl)urea
SMILESCS(=O)(=O)CCNC(=O)NCc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1
InChIInChI=1S/C29H26ClFN6O4S/c1-42(39,40)13-12-33-29(38)34-17-25-7-3-6-23(36-25)9-8-21-16-32-19-35-28(21)37-24-10-11-27(26(30)15-24)41-18-20-4-2-5-22(31)14-20/h2-7,10-11,14-16,19H,12-13,17-18H2,1H3,(H,32,35,37)(H2,33,34,38)
InChIKeyKJDFHCUXSFQUTK-UHFFFAOYSA-N
XLogP4.23
TPSA135.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.08
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-(2-methylsulfonylethyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-(2-methylsulfonylethyl)urea?
The IUPAC name of 1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-(2-methylsulfonylethyl)urea (CID 11657332) is 1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-(2-methylsulfonylethyl)urea.
What is the SMILES notation for 1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-(2-methylsulfonylethyl)urea?
The canonical SMILES for 1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-(2-methylsulfonylethyl)urea is CS(=O)(=O)CCNC(=O)NCc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1.
What is the InChIKey of 1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-(2-methylsulfonylethyl)urea?
The InChIKey is KJDFHCUXSFQUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN6O4S/c1-42(39,40)13-12-33-29(38)34-17-25-7-3-6-23(36-25)9-8-21-16-32-19-35-28(21)37-24-10-11-27(26(30)15-24)41-18-20-4-2-5-22(31)14-20/h2-7,10-11,14-16,19H,12-13,17-18H2,1H3,(H,32,35,37)(H2,33,34,38).
What are the key properties of 1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-(2-methylsulfonylethyl)urea?
1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-(2-methylsulfonylethyl)urea has a molecular weight of 609.08 g/mol, XLogP of 4.23, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-(2-methylsulfonylethyl)urea is sourced from PubChem (CID 11657332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).