N-(aminomethyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]benzamide

C22H24N6OS — CID 70864429

IUPACN-(aminomethyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]benzamide
SMILESNCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCSCC4)cc3)n2)cc1
InChIInChI=1S/C22H24N6OS/c23-15-25-21(29)17-3-1-16(2-4-17)20-9-10-24-22(27-20)26-18-5-7-19(8-6-18)28-11-13-30-14-12-28/h1-10H,11-15,23H2,(H,25,29)(H,24,26,27)
InChIKeySJCGIWHRVUOGEW-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.09
Rot. Bonds6

About N-(aminomethyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]benzamide

N-(aminomethyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]benzamide (PubChem CID 70864429) has the molecular formula C22H24N6OS and a molecular weight of 420.54 g/mol. Its IUPAC name is N-(aminomethyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-(aminomethyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]benzamide
PubChem CID70864429
Molecular FormulaC22H24N6OS
Molecular Weight420.54 g/mol
Exact Mass420.17
IUPAC NameN-(aminomethyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]benzamide
SMILESNCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCSCC4)cc3)n2)cc1
InChIInChI=1S/C22H24N6OS/c23-15-25-21(29)17-3-1-16(2-4-17)20-9-10-24-22(27-20)26-18-5-7-19(8-6-18)28-11-13-30-14-12-28/h1-10H,11-15,23H2,(H,25,29)(H,24,26,27)
InChIKeySJCGIWHRVUOGEW-UHFFFAOYSA-N
XLogP3.09
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(aminomethyl)-4-[2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]benzamide
CID 70864464
N-(aminomethyl)-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzamide
CID 70864316
N-(2-cyanoethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 90875242
N-ethyl-4-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)anilino]pyrimidin-4-yl]benzamide
CID 123993601
N-(aminomethyl)-2-methoxy-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 70864466
N-(cyanomethyl)-4-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)anilino]pyrimidin-4-yl]benzamide
CID 72715086
2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 154271986
2-cyclopropyl-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethanone
CID 157060692
N-(1-cyanocyclopropyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 25060415
N-(cyanomethyl)-4-[2-[(4-thiomorpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide
CID 158723747
N-(cyanomethyl)-4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]benzamide
CID 72714990
2-cyano-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25060146

Frequently Asked Questions

What is the IUPAC name of N-(aminomethyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
The IUPAC name of N-(aminomethyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]benzamide (CID 70864429) is N-(aminomethyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-(aminomethyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
The canonical SMILES for N-(aminomethyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]benzamide is NCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCSCC4)cc3)n2)cc1.
What is the InChIKey of N-(aminomethyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
The InChIKey is SJCGIWHRVUOGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6OS/c23-15-25-21(29)17-3-1-16(2-4-17)20-9-10-24-22(27-20)26-18-5-7-19(8-6-18)28-11-13-30-14-12-28/h1-10H,11-15,23H2,(H,25,29)(H,24,26,27).
What are the key properties of N-(aminomethyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
N-(aminomethyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]benzamide has a molecular weight of 420.54 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aminomethyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]benzamide is sourced from PubChem (CID 70864429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).