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

C21H16F3N5OS — CID 156768861

IUPAC5-methoxy-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1cnc(Nc2ccc(-c3ccsc3)cn2)nc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3N5OS/c1-30-17-11-26-20(28-18-6-5-13(10-25-18)14-7-8-31-12-14)29-19(17)27-16-4-2-3-15(9-16)21(22,23)24/h2-12H,1H3,(H2,25,26,27,28,29)
InChIKeyBZPCXHXAPWYWEV-UHFFFAOYSA-N
MW443.45 g/mol
LogP6.11
Rot. Bonds6

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

5-methoxy-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 156768861) has the molecular formula C21H16F3N5OS and a molecular weight of 443.45 g/mol. Its IUPAC name is 5-methoxy-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-methoxy-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID156768861
Molecular FormulaC21H16F3N5OS
Molecular Weight443.45 g/mol
Exact Mass443.10
IUPAC Name5-methoxy-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1cnc(Nc2ccc(-c3ccsc3)cn2)nc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3N5OS/c1-30-17-11-26-20(28-18-6-5-13(10-25-18)14-7-8-31-12-14)29-19(17)27-16-4-2-3-15(9-16)21(22,23)24/h2-12H,1H3,(H2,25,26,27,28,29)
InChIKeyBZPCXHXAPWYWEV-UHFFFAOYSA-N
XLogP6.11
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768812
5-fluoro-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768829
5-methyl-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768834
5-chloro-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768840
Cathepsin C-IN-3
CID 163409158
5-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-(5-thiophen-3-yl-2-pyridinyl)pyrimidine-2,4-diamine
CID 168273633
5-chloro-2-N-(5-thiophen-2-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 168275961
5-(1-methylpyrazol-4-yl)-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 168277827
5-chloro-4-N-(3,4-difluorophenyl)-2-N-(5-thiophen-3-yl-2-pyridinyl)pyrimidine-2,4-diamine
CID 168292225
5-chloro-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 168293834
5-bromo-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 168297401
5-chloro-2-N-(4-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 168297783

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-methoxy-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 156768861) is 5-methoxy-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-methoxy-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-methoxy-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is COc1cnc(Nc2ccc(-c3ccsc3)cn2)nc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-methoxy-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is BZPCXHXAPWYWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5OS/c1-30-17-11-26-20(28-18-6-5-13(10-25-18)14-7-8-31-12-14)29-19(17)27-16-4-2-3-15(9-16)21(22,23)24/h2-12H,1H3,(H2,25,26,27,28,29).
What are the key properties of 5-methoxy-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
5-methoxy-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 443.45 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 156768861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).