N-(3,5-dimethylphenyl)-4-[5-[(pyridin-3-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[5-[(pyridin-4-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine

C42H40N12S2 — CID 157186090

IUPACN-(3,5-dimethylphenyl)-4-[5-[(pyridin-3-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[5-[(pyridin-4-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine
SMILESCc1cc(C)cc(Nc2nccc(-c3ncc(CNc4cccnc4)s3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3ncc(CNc4ccncc4)s3)n2)c1
InChIInChI=1S/2C21H20N6S/c1-14-9-15(2)11-17(10-14)26-21-23-8-5-19(27-21)20-25-13-18(28-20)12-24-16-3-6-22-7-4-16;1-14-8-15(2)10-17(9-14)26-21-23-7-5-19(27-21)20-25-13-18(28-20)12-24-16-4-3-6-22-11-16/h3-11,13H,12H2,1-2H3,(H,22,24)(H,23,26,27);3-11,13,24H,12H2,1-2H3,(H,23,26,27)
InChIKeyAPDFGDCBZNMXMX-UHFFFAOYSA-N
MW777.00 g/mol
LogP9.94
Rot. Bonds12

About N-(3,5-dimethylphenyl)-4-[5-[(pyridin-3-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[5-[(pyridin-4-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine

N-(3,5-dimethylphenyl)-4-[5-[(pyridin-3-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[5-[(pyridin-4-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine (PubChem CID 157186090) has the molecular formula C42H40N12S2 and a molecular weight of 777.00 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-4-[5-[(pyridin-3-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[5-[(pyridin-4-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-4-[5-[(pyridin-3-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[5-[(pyridin-4-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine
PubChem CID157186090
Molecular FormulaC42H40N12S2
Molecular Weight777.00 g/mol
Exact Mass776.29
IUPAC NameN-(3,5-dimethylphenyl)-4-[5-[(pyridin-3-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[5-[(pyridin-4-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine
SMILESCc1cc(C)cc(Nc2nccc(-c3ncc(CNc4cccnc4)s3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3ncc(CNc4ccncc4)s3)n2)c1
InChIInChI=1S/2C21H20N6S/c1-14-9-15(2)11-17(10-14)26-21-23-8-5-19(27-21)20-25-13-18(28-20)12-24-16-3-6-22-7-4-16;1-14-8-15(2)10-17(9-14)26-21-23-7-5-19(27-21)20-25-13-18(28-20)12-24-16-4-3-6-22-11-16/h3-11,13H,12H2,1-2H3,(H,22,24)(H,23,26,27);3-11,13,24H,12H2,1-2H3,(H,23,26,27)
InChIKeyAPDFGDCBZNMXMX-UHFFFAOYSA-N
XLogP9.94
TPSA151.24 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.00
LogP ≤ 59.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze N-(3,5-dimethylphenyl)-4-[5-[(pyridin-3-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[5-[(pyridin-4-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine with MolForge

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Related Compounds

4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 145979645
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 145991173
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 145991893
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 155546230
N-(3,5-dimethylphenyl)-4-(thiazol-2-yl)pyrimidin-2-amine
CID 9856983
N-(3,5-dimethylphenyl)-4-(5-methylthiazol-2-yl)pyrimidin-2-amine
CID 44590204
N-(4-piperazin-1-yl-2-pyridinyl)-5-(5-pyridin-3-yl-3-pyridinyl)-1,3-thiazol-2-amine
CID 57867516
4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(2-pyridin-4-ylethyl)-5-thiophen-3-ylpyrimidin-2-amine
CID 44522219
4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(pyridin-4-ylmethyl)-5-thiophen-3-ylpyrimidin-2-amine
CID 44522311
4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(pyridin-2-ylmethyl)-5-thiophen-3-ylpyrimidin-2-amine
CID 44522312
4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(2-pyrazin-2-ylethyl)-5-thiophen-3-ylpyrimidin-2-amine
CID 44522316
N-(3,5-dimethylphenyl)-4-(4-methylthiazol-2-yl)pyrimidin-2-amine
CID 44593471

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-4-[5-[(pyridin-3-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[5-[(pyridin-4-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine?
The IUPAC name of N-(3,5-dimethylphenyl)-4-[5-[(pyridin-3-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[5-[(pyridin-4-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine (CID 157186090) is N-(3,5-dimethylphenyl)-4-[5-[(pyridin-3-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[5-[(pyridin-4-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(3,5-dimethylphenyl)-4-[5-[(pyridin-3-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[5-[(pyridin-4-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine?
The canonical SMILES for N-(3,5-dimethylphenyl)-4-[5-[(pyridin-3-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[5-[(pyridin-4-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine is Cc1cc(C)cc(Nc2nccc(-c3ncc(CNc4cccnc4)s3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3ncc(CNc4ccncc4)s3)n2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-4-[5-[(pyridin-3-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[5-[(pyridin-4-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine?
The InChIKey is APDFGDCBZNMXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H20N6S/c1-14-9-15(2)11-17(10-14)26-21-23-8-5-19(27-21)20-25-13-18(28-20)12-24-16-3-6-22-7-4-16;1-14-8-15(2)10-17(9-14)26-21-23-7-5-19(27-21)20-25-13-18(28-20)12-24-16-4-3-6-22-11-16/h3-11,13H,12H2,1-2H3,(H,22,24)(H,23,26,27);3-11,13,24H,12H2,1-2H3,(H,23,26,27).
What are the key properties of N-(3,5-dimethylphenyl)-4-[5-[(pyridin-3-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[5-[(pyridin-4-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine?
N-(3,5-dimethylphenyl)-4-[5-[(pyridin-3-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[5-[(pyridin-4-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine has a molecular weight of 777.00 g/mol, XLogP of 9.94, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-4-[5-[(pyridin-3-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[5-[(pyridin-4-ylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 157186090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).