N-(2-aminophenyl)-4-[[[4-(6-methylsulfanyl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide

C24H22N6OS — CID 44570808

IUPACN-(2-aminophenyl)-4-[[[4-(6-methylsulfanyl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide
SMILESCSc1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cn1
InChIInChI=1S/C24H22N6OS/c1-32-22-11-10-18(15-27-22)20-12-13-26-24(30-20)28-14-16-6-8-17(9-7-16)23(31)29-21-5-3-2-4-19(21)25/h2-13,15H,14,25H2,1H3,(H,29,31)(H,26,28,30)
InChIKeyKKJKHBRDXSWOJW-UHFFFAOYSA-N
MW442.55 g/mol
LogP4.71
Rot. Bonds7

About N-(2-aminophenyl)-4-[[[4-(6-methylsulfanyl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide

N-(2-aminophenyl)-4-[[[4-(6-methylsulfanyl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide (PubChem CID 44570808) has the molecular formula C24H22N6OS and a molecular weight of 442.55 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[4-(6-methylsulfanyl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[[4-(6-methylsulfanyl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide
PubChem CID44570808
Molecular FormulaC24H22N6OS
Molecular Weight442.55 g/mol
Exact Mass442.16
IUPAC NameN-(2-aminophenyl)-4-[[[4-(6-methylsulfanyl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide
SMILESCSc1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cn1
InChIInChI=1S/C24H22N6OS/c1-32-22-11-10-18(15-27-22)20-12-13-26-24(30-20)28-14-16-6-8-17(9-7-16)23(31)29-21-5-3-2-4-19(21)25/h2-13,15H,14,25H2,1H3,(H,29,31)(H,26,28,30)
InChIKeyKKJKHBRDXSWOJW-UHFFFAOYSA-N
XLogP4.71
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Imatinib
CID 5291
Mocetinostat
CID 9865515
Masitinib
CID 10074640
4-((4-Methyl-1-piperazinyl)methyl)-N-(3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)-benzamide
CID 4369496
Cgp-74588
CID 9869737
Jnk-IN-7
CID 57340685
Cgp-53716
CID 9864718
4-Methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino)-N-(3-(trifluoro methyl) phenyl) benzamide (A2)
CID 11316850
4-Methyl-n-phenyl-3-((3-(4-pyrimidinyl)-2-pyridinyl)amino)benzamide
CID 11617856
4-Pyrimidinecarboxamide,2-amino-6-(4-methylphenyl)-n-(2-pyridinylmethyl)-
CID 44520949
4-Pyrimidinecarboxamide,2-amino-6-(4-methylphenyl)-n-[(3-methyl-2-pyridinyl)methyl]-
CID 44520962
Jnk-IN-10
CID 57340688

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[4-(6-methylsulfanyl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[[4-(6-methylsulfanyl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide (CID 44570808) is N-(2-aminophenyl)-4-[[[4-(6-methylsulfanyl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[[4-(6-methylsulfanyl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[[4-(6-methylsulfanyl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide is CSc1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cn1.
What is the InChIKey of N-(2-aminophenyl)-4-[[[4-(6-methylsulfanyl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide?
The InChIKey is KKJKHBRDXSWOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6OS/c1-32-22-11-10-18(15-27-22)20-12-13-26-24(30-20)28-14-16-6-8-17(9-7-16)23(31)29-21-5-3-2-4-19(21)25/h2-13,15H,14,25H2,1H3,(H,29,31)(H,26,28,30).
What are the key properties of N-(2-aminophenyl)-4-[[[4-(6-methylsulfanyl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[[4-(6-methylsulfanyl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide has a molecular weight of 442.55 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[[4-(6-methylsulfanyl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 44570808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).