4-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide

C26H36ClN5O2S — CID 3409772

IUPAC4-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCN(c1cc(Cl)nc(SCc2ccc(C(=O)NCCCN3CCOCC3)cc2)n1)C1CCCCC1
InChIInChI=1S/C26H36ClN5O2S/c1-31(22-6-3-2-4-7-22)24-18-23(27)29-26(30-24)35-19-20-8-10-21(11-9-20)25(33)28-12-5-13-32-14-16-34-17-15-32/h8-11,18,22H,2-7,12-17,19H2,1H3,(H,28,33)
InChIKeyPOUQVEVOZGWMHQ-UHFFFAOYSA-N
MW518.13 g/mol
LogP4.64
Rot. Bonds10

About 4-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide

4-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 3409772) has the molecular formula C26H36ClN5O2S and a molecular weight of 518.13 g/mol. Its IUPAC name is 4-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound Name4-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID3409772
Molecular FormulaC26H36ClN5O2S
Molecular Weight518.13 g/mol
Exact Mass517.23
IUPAC Name4-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCN(c1cc(Cl)nc(SCc2ccc(C(=O)NCCCN3CCOCC3)cc2)n1)C1CCCCC1
InChIInChI=1S/C26H36ClN5O2S/c1-31(22-6-3-2-4-7-22)24-18-23(27)29-26(30-24)35-19-20-8-10-21(11-9-20)25(33)28-12-5-13-32-14-16-34-17-15-32/h8-11,18,22H,2-7,12-17,19H2,1H3,(H,28,33)
InChIKeyPOUQVEVOZGWMHQ-UHFFFAOYSA-N
XLogP4.64
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.13
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide with MolForge

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Related Compounds

4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 3339382
2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 42764008
4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 42754446
4-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 5205668
2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 42754109
4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)benzamide
CID 4010736
4-[[4-(diethylamino)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 42827417
3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 42754190
4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 3902398
2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 4543620
3-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 5033147
4-(chloromethyl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43168028

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of 4-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide (CID 3409772) is 4-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for 4-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for 4-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide is CN(c1cc(Cl)nc(SCc2ccc(C(=O)NCCCN3CCOCC3)cc2)n1)C1CCCCC1.
What is the InChIKey of 4-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is POUQVEVOZGWMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN5O2S/c1-31(22-6-3-2-4-7-22)24-18-23(27)29-26(30-24)35-19-20-8-10-21(11-9-20)25(33)28-12-5-13-32-14-16-34-17-15-32/h8-11,18,22H,2-7,12-17,19H2,1H3,(H,28,33).
What are the key properties of 4-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide?
4-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 518.13 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 3409772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).