2,4-difluoro-N-[2-methyl-5-[4-[(1-pyridazin-3-ylpiperidin-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide

C28H25F2N9O2S — CID 118134900

IUPAC2,4-difluoro-N-[2-methyl-5-[4-[(1-pyridazin-3-ylpiperidin-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCc1ncc(-c2ccc3ncnc(NC4CCN(c5cccnn5)CC4)c3n2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C28H25F2N9O2S/c1-17-24(38-42(40,41)25-7-4-19(29)14-21(25)30)13-18(15-31-17)22-5-6-23-27(36-22)28(33-16-32-23)35-20-8-11-39(12-9-20)26-3-2-10-34-37-26/h2-7,10,13-16,20,38H,8-9,11-12H2,1H3,(H,32,33,35)
InChIKeyRGJSXRLUEYFIBM-UHFFFAOYSA-N
MW589.63 g/mol
LogP4.35
Rot. Bonds7

About 2,4-difluoro-N-[2-methyl-5-[4-[(1-pyridazin-3-ylpiperidin-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methyl-5-[4-[(1-pyridazin-3-ylpiperidin-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 118134900) has the molecular formula C28H25F2N9O2S and a molecular weight of 589.63 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methyl-5-[4-[(1-pyridazin-3-ylpiperidin-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methyl-5-[4-[(1-pyridazin-3-ylpiperidin-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID118134900
Molecular FormulaC28H25F2N9O2S
Molecular Weight589.63 g/mol
Exact Mass589.18
IUPAC Name2,4-difluoro-N-[2-methyl-5-[4-[(1-pyridazin-3-ylpiperidin-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCc1ncc(-c2ccc3ncnc(NC4CCN(c5cccnn5)CC4)c3n2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C28H25F2N9O2S/c1-17-24(38-42(40,41)25-7-4-19(29)14-21(25)30)13-18(15-31-17)22-5-6-23-27(36-22)28(33-16-32-23)35-20-8-11-39(12-9-20)26-3-2-10-34-37-26/h2-7,10,13-16,20,38H,8-9,11-12H2,1H3,(H,32,33,35)
InChIKeyRGJSXRLUEYFIBM-UHFFFAOYSA-N
XLogP4.35
TPSA138.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.63
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2,4-difluoro-N-[2-methyl-5-[4-[(1-pyridazin-3-ylpiperidin-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methyl-5-[4-[(1-pyridazin-3-ylpiperidin-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methyl-5-[4-[(1-pyridazin-3-ylpiperidin-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 118134900) is 2,4-difluoro-N-[2-methyl-5-[4-[(1-pyridazin-3-ylpiperidin-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[2-methyl-5-[4-[(1-pyridazin-3-ylpiperidin-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methyl-5-[4-[(1-pyridazin-3-ylpiperidin-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide is Cc1ncc(-c2ccc3ncnc(NC4CCN(c5cccnn5)CC4)c3n2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-methyl-5-[4-[(1-pyridazin-3-ylpiperidin-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is RGJSXRLUEYFIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N9O2S/c1-17-24(38-42(40,41)25-7-4-19(29)14-21(25)30)13-18(15-31-17)22-5-6-23-27(36-22)28(33-16-32-23)35-20-8-11-39(12-9-20)26-3-2-10-34-37-26/h2-7,10,13-16,20,38H,8-9,11-12H2,1H3,(H,32,33,35).
What are the key properties of 2,4-difluoro-N-[2-methyl-5-[4-[(1-pyridazin-3-ylpiperidin-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methyl-5-[4-[(1-pyridazin-3-ylpiperidin-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 589.63 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-methyl-5-[4-[(1-pyridazin-3-ylpiperidin-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 118134900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).