2,4-difluoro-N-[5-[4-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-6-methylpyrimidin-5-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide

C29H27F3N6O4S — CID 71234758

IUPAC2,4-difluoro-N-[5-[4-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-6-methylpyrimidin-5-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2c(C)ncnc2-c2ccc(C(=O)N3CCN(C)CC3)c(F)c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C29H27F3N6O4S/c1-17-26(19-13-24(28(42-3)33-15-19)36-43(40,41)25-7-5-20(30)14-23(25)32)27(35-16-34-17)18-4-6-21(22(31)12-18)29(39)38-10-8-37(2)9-11-38/h4-7,12-16,36H,8-11H2,1-3H3
InChIKeyHCMYWPRBRCECQK-UHFFFAOYSA-N
MW612.63 g/mol
LogP4.13
Rot. Bonds7

About 2,4-difluoro-N-[5-[4-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-6-methylpyrimidin-5-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[5-[4-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-6-methylpyrimidin-5-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide (PubChem CID 71234758) has the molecular formula C29H27F3N6O4S and a molecular weight of 612.63 g/mol. Its IUPAC name is 2,4-difluoro-N-[5-[4-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-6-methylpyrimidin-5-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[5-[4-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-6-methylpyrimidin-5-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide
PubChem CID71234758
Molecular FormulaC29H27F3N6O4S
Molecular Weight612.63 g/mol
Exact Mass612.18
IUPAC Name2,4-difluoro-N-[5-[4-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-6-methylpyrimidin-5-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2c(C)ncnc2-c2ccc(C(=O)N3CCN(C)CC3)c(F)c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C29H27F3N6O4S/c1-17-26(19-13-24(28(42-3)33-15-19)36-43(40,41)25-7-5-20(30)14-23(25)32)27(35-16-34-17)18-4-6-21(22(31)12-18)29(39)38-10-8-37(2)9-11-38/h4-7,12-16,36H,8-11H2,1-3H3
InChIKeyHCMYWPRBRCECQK-UHFFFAOYSA-N
XLogP4.13
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.63
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2,4-difluoro-N-[5-[4-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-6-methylpyrimidin-5-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide with MolForge

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Related Compounds

Aum-302
CID 71041971
N-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide
CID 57404800
N-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]pyridine-3-sulfonamide
CID 57405485
N-[5-(2-amino-4-oxo-3-phenyl-quinazolin-6-yl)-2-methoxy-3-pyridyl]-2,4-difluoro-benzenesulfonamide
CID 57406164
10,12-Difluoro-5-methoxy-8,8-dioxo-8lambda6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one
CID 71041954
5-Methoxy-8,8-dioxo-8lambda6-thia-4,7,15,19,24,29-hexazahexacyclo[20.5.2.12,6.19,13.117,21.025,29]dotriaconta-1(28),2(32),3,5,9,11,13(31),17(30),18,20,22,24,26-tridecaen-14-one
CID 71042029
N-[5-[2-amino-8-[4-(2-hydroxyethoxy)cyclohexyl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 72947195
2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 122178110
N-[5-(2-amino-4-pyridin-4-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 122178113
2,4-difluoro-N-[2-methoxy-5-[4-(4-morpholinyl)-6-quinazolinyl]-3-pyridinyl]Benzenesulfonamide
CID 57545876
2,4-difluoro-N-[2-(methyloxy)-5-(4-oxo-3-phenyl-3,4-dihydro-6-quinazolinyl)-3-pyridinyl]benzenesulfonamide
CID 59613739
5-Methoxy-8,8-dioxo-8lambda6-thia-4,7,15,19,23,25-hexazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22,24,26(30),27-tetradecaen-14-one
CID 71041625

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[5-[4-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-6-methylpyrimidin-5-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[5-[4-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-6-methylpyrimidin-5-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide (CID 71234758) is 2,4-difluoro-N-[5-[4-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-6-methylpyrimidin-5-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[5-[4-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-6-methylpyrimidin-5-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[5-[4-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-6-methylpyrimidin-5-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2c(C)ncnc2-c2ccc(C(=O)N3CCN(C)CC3)c(F)c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[5-[4-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-6-methylpyrimidin-5-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?
The InChIKey is HCMYWPRBRCECQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O4S/c1-17-26(19-13-24(28(42-3)33-15-19)36-43(40,41)25-7-5-20(30)14-23(25)32)27(35-16-34-17)18-4-6-21(22(31)12-18)29(39)38-10-8-37(2)9-11-38/h4-7,12-16,36H,8-11H2,1-3H3.
What are the key properties of 2,4-difluoro-N-[5-[4-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-6-methylpyrimidin-5-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[5-[4-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-6-methylpyrimidin-5-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide has a molecular weight of 612.63 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[5-[4-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-6-methylpyrimidin-5-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 71234758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).