N-[[4-[[5-methyl-2-[4-[(pyridin-3-ylsulfonylamino)methyl]anilino]pyrimidin-4-yl]amino]phenyl]methyl]pyridine-3-sulfonamide

C29H28N8O4S2 — CID 25065964

IUPACN-[[4-[[5-methyl-2-[4-[(pyridin-3-ylsulfonylamino)methyl]anilino]pyrimidin-4-yl]amino]phenyl]methyl]pyridine-3-sulfonamide
SMILESCc1cnc(Nc2ccc(CNS(=O)(=O)c3cccnc3)cc2)nc1Nc1ccc(CNS(=O)(=O)c2cccnc2)cc1
InChIInChI=1S/C29H28N8O4S2/c1-21-16-32-29(36-25-12-8-23(9-13-25)18-34-43(40,41)27-5-3-15-31-20-27)37-28(21)35-24-10-6-22(7-11-24)17-33-42(38,39)26-4-2-14-30-19-26/h2-16,19-20,33-34H,17-18H2,1H3,(H2,32,35,36,37)
InChIKeySNOLOHITKXIESJ-UHFFFAOYSA-N
MW616.73 g/mol
LogP4.02
Rot. Bonds12

About N-[[4-[[5-methyl-2-[4-[(pyridin-3-ylsulfonylamino)methyl]anilino]pyrimidin-4-yl]amino]phenyl]methyl]pyridine-3-sulfonamide

N-[[4-[[5-methyl-2-[4-[(pyridin-3-ylsulfonylamino)methyl]anilino]pyrimidin-4-yl]amino]phenyl]methyl]pyridine-3-sulfonamide (PubChem CID 25065964) has the molecular formula C29H28N8O4S2 and a molecular weight of 616.73 g/mol. Its IUPAC name is N-[[4-[[5-methyl-2-[4-[(pyridin-3-ylsulfonylamino)methyl]anilino]pyrimidin-4-yl]amino]phenyl]methyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[[4-[[5-methyl-2-[4-[(pyridin-3-ylsulfonylamino)methyl]anilino]pyrimidin-4-yl]amino]phenyl]methyl]pyridine-3-sulfonamide
PubChem CID25065964
Molecular FormulaC29H28N8O4S2
Molecular Weight616.73 g/mol
Exact Mass616.17
IUPAC NameN-[[4-[[5-methyl-2-[4-[(pyridin-3-ylsulfonylamino)methyl]anilino]pyrimidin-4-yl]amino]phenyl]methyl]pyridine-3-sulfonamide
SMILESCc1cnc(Nc2ccc(CNS(=O)(=O)c3cccnc3)cc2)nc1Nc1ccc(CNS(=O)(=O)c2cccnc2)cc1
InChIInChI=1S/C29H28N8O4S2/c1-21-16-32-29(36-25-12-8-23(9-13-25)18-34-43(40,41)27-5-3-15-31-20-27)37-28(21)35-24-10-6-22(7-11-24)17-33-42(38,39)26-4-2-14-30-19-26/h2-16,19-20,33-34H,17-18H2,1H3,(H2,32,35,36,37)
InChIKeySNOLOHITKXIESJ-UHFFFAOYSA-N
XLogP4.02
TPSA167.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.73
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[5-methyl-2-[4-[(pyridin-3-ylsulfonylamino)methyl]anilino]pyrimidin-4-yl]amino]phenyl]methyl]pyridine-3-sulfonamide?
The IUPAC name of N-[[4-[[5-methyl-2-[4-[(pyridin-3-ylsulfonylamino)methyl]anilino]pyrimidin-4-yl]amino]phenyl]methyl]pyridine-3-sulfonamide (CID 25065964) is N-[[4-[[5-methyl-2-[4-[(pyridin-3-ylsulfonylamino)methyl]anilino]pyrimidin-4-yl]amino]phenyl]methyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[[4-[[5-methyl-2-[4-[(pyridin-3-ylsulfonylamino)methyl]anilino]pyrimidin-4-yl]amino]phenyl]methyl]pyridine-3-sulfonamide?
The canonical SMILES for N-[[4-[[5-methyl-2-[4-[(pyridin-3-ylsulfonylamino)methyl]anilino]pyrimidin-4-yl]amino]phenyl]methyl]pyridine-3-sulfonamide is Cc1cnc(Nc2ccc(CNS(=O)(=O)c3cccnc3)cc2)nc1Nc1ccc(CNS(=O)(=O)c2cccnc2)cc1.
What is the InChIKey of N-[[4-[[5-methyl-2-[4-[(pyridin-3-ylsulfonylamino)methyl]anilino]pyrimidin-4-yl]amino]phenyl]methyl]pyridine-3-sulfonamide?
The InChIKey is SNOLOHITKXIESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O4S2/c1-21-16-32-29(36-25-12-8-23(9-13-25)18-34-43(40,41)27-5-3-15-31-20-27)37-28(21)35-24-10-6-22(7-11-24)17-33-42(38,39)26-4-2-14-30-19-26/h2-16,19-20,33-34H,17-18H2,1H3,(H2,32,35,36,37).
What are the key properties of N-[[4-[[5-methyl-2-[4-[(pyridin-3-ylsulfonylamino)methyl]anilino]pyrimidin-4-yl]amino]phenyl]methyl]pyridine-3-sulfonamide?
N-[[4-[[5-methyl-2-[4-[(pyridin-3-ylsulfonylamino)methyl]anilino]pyrimidin-4-yl]amino]phenyl]methyl]pyridine-3-sulfonamide has a molecular weight of 616.73 g/mol, XLogP of 4.02, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[5-methyl-2-[4-[(pyridin-3-ylsulfonylamino)methyl]anilino]pyrimidin-4-yl]amino]phenyl]methyl]pyridine-3-sulfonamide is sourced from PubChem (CID 25065964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).