5-chloro-2-N-(5-thiomorpholin-4-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C20H18ClF3N6S — CID 156768842

IUPAC5-chloro-2-N-(5-thiomorpholin-4-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cccc(Nc2nc(Nc3ccc(N4CCSCC4)cn3)ncc2Cl)c1
InChIInChI=1S/C20H18ClF3N6S/c21-16-12-26-19(28-17-5-4-15(11-25-17)30-6-8-31-9-7-30)29-18(16)27-14-3-1-2-13(10-14)20(22,23)24/h1-5,10-12H,6-9H2,(H2,25,26,27,28,29)
InChIKeyLZJJKANATVKZKL-UHFFFAOYSA-N
MW466.92 g/mol
LogP5.58
Rot. Bonds5

About 5-chloro-2-N-(5-thiomorpholin-4-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

5-chloro-2-N-(5-thiomorpholin-4-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 156768842) has the molecular formula C20H18ClF3N6S and a molecular weight of 466.92 g/mol. Its IUPAC name is 5-chloro-2-N-(5-thiomorpholin-4-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-(5-thiomorpholin-4-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID156768842
Molecular FormulaC20H18ClF3N6S
Molecular Weight466.92 g/mol
Exact Mass466.10
IUPAC Name5-chloro-2-N-(5-thiomorpholin-4-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cccc(Nc2nc(Nc3ccc(N4CCSCC4)cn3)ncc2Cl)c1
InChIInChI=1S/C20H18ClF3N6S/c21-16-12-26-19(28-17-5-4-15(11-25-17)30-6-8-31-9-7-30)29-18(16)27-14-3-1-2-13(10-14)20(22,23)24/h1-5,10-12H,6-9H2,(H2,25,26,27,28,29)
InChIKeyLZJJKANATVKZKL-UHFFFAOYSA-N
XLogP5.58
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.92
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-chloro-2-N-(5-thiomorpholin-4-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

5-chloro-2-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768862
N-[4-(trifluoromethyl)phenyl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrimidin-5-amine
CID 76328292
2-thiomorpholino-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52944760
6-Chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene
CID 56946619
N-(3-fluoro-2-methylphenyl)-6-piperidin-1-yl-2-[4-[3-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-yl]pyrimidin-4-amine
CID 57394238
5-[4-(3-Pyrimidin-5-ylphenyl)piperazin-1-yl]pyrimidine-2,4-diamine
CID 138460276
5-chloro-4-N-(2-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 155665807
5-chloro-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 155665808
5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 155665817
5-chloro-4-N-(2-methylphenyl)-2-N-pyridin-3-ylpyrimidine-2,4-diamine
CID 155665818
5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(3-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 155665824
4-N-(4-tert-butylphenyl)-5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine
CID 155665831

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(5-thiomorpholin-4-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-(5-thiomorpholin-4-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 156768842) is 5-chloro-2-N-(5-thiomorpholin-4-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-(5-thiomorpholin-4-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-(5-thiomorpholin-4-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is FC(F)(F)c1cccc(Nc2nc(Nc3ccc(N4CCSCC4)cn3)ncc2Cl)c1.
What is the InChIKey of 5-chloro-2-N-(5-thiomorpholin-4-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is LZJJKANATVKZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N6S/c21-16-12-26-19(28-17-5-4-15(11-25-17)30-6-8-31-9-7-30)29-18(16)27-14-3-1-2-13(10-14)20(22,23)24/h1-5,10-12H,6-9H2,(H2,25,26,27,28,29).
What are the key properties of 5-chloro-2-N-(5-thiomorpholin-4-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
5-chloro-2-N-(5-thiomorpholin-4-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 466.92 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-(5-thiomorpholin-4-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 156768842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).