4-[[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide

C28H35N5OS — CID 24718045

IUPAC4-[[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide
SMILESCC(C)c1cc(N(C)C2CCCCC2)nc(SCc2ccc(C(=O)NCc3cccnc3)cc2)n1
InChIInChI=1S/C28H35N5OS/c1-20(2)25-16-26(33(3)24-9-5-4-6-10-24)32-28(31-25)35-19-21-11-13-23(14-12-21)27(34)30-18-22-8-7-15-29-17-22/h7-8,11-17,20,24H,4-6,9-10,18-19H2,1-3H3,(H,30,34)
InChIKeyNXWHHMHDLBYVAI-UHFFFAOYSA-N
MW489.69 g/mol
LogP5.99
Rot. Bonds9

About 4-[[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide

4-[[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 24718045) has the molecular formula C28H35N5OS and a molecular weight of 489.69 g/mol. Its IUPAC name is 4-[[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide
PubChem CID24718045
Molecular FormulaC28H35N5OS
Molecular Weight489.69 g/mol
Exact Mass489.26
IUPAC Name4-[[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide
SMILESCC(C)c1cc(N(C)C2CCCCC2)nc(SCc2ccc(C(=O)NCc3cccnc3)cc2)n1
InChIInChI=1S/C28H35N5OS/c1-20(2)25-16-26(33(3)24-9-5-4-6-10-24)32-28(31-25)35-19-21-11-13-23(14-12-21)27(34)30-18-22-8-7-15-29-17-22/h7-8,11-17,20,24H,4-6,9-10,18-19H2,1-3H3,(H,30,34)
InChIKeyNXWHHMHDLBYVAI-UHFFFAOYSA-N
XLogP5.99
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.69
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 42764015
5-[[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-cyclopropylfuran-2-carboxamide
CID 42827524
4-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 5205668
4-[[4-(diethylamino)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42827423
3-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 5033147
N-(furan-2-ylmethyl)-4-[[4-[methyl(propyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42827443
4-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 3409772
N-benzyl-4-[[4-[benzyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
CID 42827441
4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
CID 47265352
6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 109371091
3-[[4-(diethylamino)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93146464
5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide
CID 42824968

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 4-[[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide (CID 24718045) is 4-[[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-[[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 4-[[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide is CC(C)c1cc(N(C)C2CCCCC2)nc(SCc2ccc(C(=O)NCc3cccnc3)cc2)n1.
What is the InChIKey of 4-[[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is NXWHHMHDLBYVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5OS/c1-20(2)25-16-26(33(3)24-9-5-4-6-10-24)32-28(31-25)35-19-21-11-13-23(14-12-21)27(34)30-18-22-8-7-15-29-17-22/h7-8,11-17,20,24H,4-6,9-10,18-19H2,1-3H3,(H,30,34).
What are the key properties of 4-[[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide?
4-[[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 489.69 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 24718045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).