N-(6-chloro-3-pyridinyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine

C33H33ClN10OS2 — CID 158138439

IUPACN-(6-chloro-3-pyridinyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCc1nc(-c2ccnc(Nc3ccc(Cl)nc3)n2)sc1C.Cc1nc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)sc1C
InChIInChI=1S/C19H21N5OS.C14H12ClN5S/c1-13-14(2)26-18(21-13)17-7-8-20-19(23-17)22-15-3-5-16(6-4-15)24-9-11-25-12-10-24;1-8-9(2)21-13(18-8)11-5-6-16-14(20-11)19-10-3-4-12(15)17-7-10/h3-8H,9-12H2,1-2H3,(H,20,22,23);3-7H,1-2H3,(H,16,19,20)
InChIKeyFTQIYEJGQVOMJL-UHFFFAOYSA-N
MW685.28 g/mol
LogP7.81
Rot. Bonds7

About N-(6-chloro-3-pyridinyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine

N-(6-chloro-3-pyridinyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine (PubChem CID 158138439) has the molecular formula C33H33ClN10OS2 and a molecular weight of 685.28 g/mol. Its IUPAC name is N-(6-chloro-3-pyridinyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(6-chloro-3-pyridinyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
PubChem CID158138439
Molecular FormulaC33H33ClN10OS2
Molecular Weight685.28 g/mol
Exact Mass684.20
IUPAC NameN-(6-chloro-3-pyridinyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCc1nc(-c2ccnc(Nc3ccc(Cl)nc3)n2)sc1C.Cc1nc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)sc1C
InChIInChI=1S/C19H21N5OS.C14H12ClN5S/c1-13-14(2)26-18(21-13)17-7-8-20-19(23-17)22-15-3-5-16(6-4-15)24-9-11-25-12-10-24;1-8-9(2)21-13(18-8)11-5-6-16-14(20-11)19-10-3-4-12(15)17-7-10/h3-8H,9-12H2,1-2H3,(H,20,22,23);3-7H,1-2H3,(H,16,19,20)
InChIKeyFTQIYEJGQVOMJL-UHFFFAOYSA-N
XLogP7.81
TPSA126.76 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.28
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-(6-chloro-3-pyridinyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine with MolForge

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Related Compounds

5-[5-chloro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine
CID 164616271
N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(diethylaminomethyl)-1,3-thiazol-2-amine;5-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine;5-ethyl-1,3-thiazol-2-amine
CID 157769871
N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(diethylaminomethyl)-1,3-thiazol-2-amine;5-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine;5-(diethylaminomethyl)-1,3-thiazol-2-amine
CID 162071504
N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-[2-(diethylamino)ethyl]-1,3-thiazol-2-amine;5-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine;4-[2-(diethylamino)ethyl]-1,3-thiazol-2-amine
CID 162136652
4-[4-[6-[(2,6-difluorophenyl)sulfanylamino]-2-pyridinyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine
CID 144052757
4-(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 10048782
4-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 11546750
4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 11653530
N,4-dimethyl-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-pyridin-3-yl-1,3-thiazol-2-amine
CID 11712288
N-(3-chloro-4-morpholin-4-ylphenyl)-4-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrimidin-2-amine
CID 57707532
N-(3-chloro-4-morpholin-4-ylphenyl)-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-amine
CID 57707543
N-(3,5-dichloro-4-morpholin-4-ylphenyl)-4-[4-methyl-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 57707561

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-pyridinyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The IUPAC name of N-(6-chloro-3-pyridinyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine (CID 158138439) is N-(6-chloro-3-pyridinyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for N-(6-chloro-3-pyridinyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for N-(6-chloro-3-pyridinyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine is Cc1nc(-c2ccnc(Nc3ccc(Cl)nc3)n2)sc1C.Cc1nc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)sc1C.
What is the InChIKey of N-(6-chloro-3-pyridinyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The InChIKey is FTQIYEJGQVOMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS.C14H12ClN5S/c1-13-14(2)26-18(21-13)17-7-8-20-19(23-17)22-15-3-5-16(6-4-15)24-9-11-25-12-10-24;1-8-9(2)21-13(18-8)11-5-6-16-14(20-11)19-10-3-4-12(15)17-7-10/h3-8H,9-12H2,1-2H3,(H,20,22,23);3-7H,1-2H3,(H,16,19,20).
What are the key properties of N-(6-chloro-3-pyridinyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
N-(6-chloro-3-pyridinyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine has a molecular weight of 685.28 g/mol, XLogP of 7.81, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-pyridinyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 158138439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).