3-[[4-[2-(cyclohexylmethyl)-6-methylphenyl]-6-[4,4-dimethyl-2-[(5-morpholin-4-yl-2-pyridinyl)methylamino]pentoxy]-5-methylpyrimidin-2-yl]amino]sulfanylbenzoic acid

C43H56N6O4S — CID 163243203

IUPAC3-[[4-[2-(cyclohexylmethyl)-6-methylphenyl]-6-[4,4-dimethyl-2-[(5-morpholin-4-yl-2-pyridinyl)methylamino]pentoxy]-5-methylpyrimidin-2-yl]amino]sulfanylbenzoic acid
SMILESCc1cccc(CC2CCCCC2)c1-c1nc(NSc2cccc(C(=O)O)c2)nc(OCC(CC(C)(C)C)NCc2ccc(N3CCOCC3)cn2)c1C
InChIInChI=1S/C43H56N6O4S/c1-29-11-9-14-32(23-31-12-7-6-8-13-31)38(29)39-30(2)40(47-42(46-39)48-54-37-16-10-15-33(24-37)41(50)51)53-28-35(25-43(3,4)5)44-26-34-17-18-36(27-45-34)49-19-21-52-22-20-49/h9-11,14-18,24,27,31,35,44H,6-8,12-13,19-23,25-26,28H2,1-5H3,(H,50,51)(H,46,47,48)
InChIKeyGZOIHOCKBOCZDE-UHFFFAOYSA-N
MW753.03 g/mol
LogP8.91
Rot. Bonds15

About 3-[[4-[2-(cyclohexylmethyl)-6-methylphenyl]-6-[4,4-dimethyl-2-[(5-morpholin-4-yl-2-pyridinyl)methylamino]pentoxy]-5-methylpyrimidin-2-yl]amino]sulfanylbenzoic acid

3-[[4-[2-(cyclohexylmethyl)-6-methylphenyl]-6-[4,4-dimethyl-2-[(5-morpholin-4-yl-2-pyridinyl)methylamino]pentoxy]-5-methylpyrimidin-2-yl]amino]sulfanylbenzoic acid (PubChem CID 163243203) has the molecular formula C43H56N6O4S and a molecular weight of 753.03 g/mol. Its IUPAC name is 3-[[4-[2-(cyclohexylmethyl)-6-methylphenyl]-6-[4,4-dimethyl-2-[(5-morpholin-4-yl-2-pyridinyl)methylamino]pentoxy]-5-methylpyrimidin-2-yl]amino]sulfanylbenzoic acid.

Molecular Properties

Compound Name3-[[4-[2-(cyclohexylmethyl)-6-methylphenyl]-6-[4,4-dimethyl-2-[(5-morpholin-4-yl-2-pyridinyl)methylamino]pentoxy]-5-methylpyrimidin-2-yl]amino]sulfanylbenzoic acid
PubChem CID163243203
Molecular FormulaC43H56N6O4S
Molecular Weight753.03 g/mol
Exact Mass752.41
IUPAC Name3-[[4-[2-(cyclohexylmethyl)-6-methylphenyl]-6-[4,4-dimethyl-2-[(5-morpholin-4-yl-2-pyridinyl)methylamino]pentoxy]-5-methylpyrimidin-2-yl]amino]sulfanylbenzoic acid
SMILESCc1cccc(CC2CCCCC2)c1-c1nc(NSc2cccc(C(=O)O)c2)nc(OCC(CC(C)(C)C)NCc2ccc(N3CCOCC3)cn2)c1C
InChIInChI=1S/C43H56N6O4S/c1-29-11-9-14-32(23-31-12-7-6-8-13-31)38(29)39-30(2)40(47-42(46-39)48-54-37-16-10-15-33(24-37)41(50)51)53-28-35(25-43(3,4)5)44-26-34-17-18-36(27-45-34)49-19-21-52-22-20-49/h9-11,14-18,24,27,31,35,44H,6-8,12-13,19-23,25-26,28H2,1-5H3,(H,50,51)(H,46,47,48)
InChIKeyGZOIHOCKBOCZDE-UHFFFAOYSA-N
XLogP8.91
TPSA121.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.03
LogP ≤ 58.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(cyclohexylmethyl)-6-methylphenyl]-6-[4,4-dimethyl-2-[(5-morpholin-4-yl-2-pyridinyl)methylamino]pentoxy]-5-methylpyrimidin-2-yl]amino]sulfanylbenzoic acid?
The IUPAC name of 3-[[4-[2-(cyclohexylmethyl)-6-methylphenyl]-6-[4,4-dimethyl-2-[(5-morpholin-4-yl-2-pyridinyl)methylamino]pentoxy]-5-methylpyrimidin-2-yl]amino]sulfanylbenzoic acid (CID 163243203) is 3-[[4-[2-(cyclohexylmethyl)-6-methylphenyl]-6-[4,4-dimethyl-2-[(5-morpholin-4-yl-2-pyridinyl)methylamino]pentoxy]-5-methylpyrimidin-2-yl]amino]sulfanylbenzoic acid.
What is the SMILES notation for 3-[[4-[2-(cyclohexylmethyl)-6-methylphenyl]-6-[4,4-dimethyl-2-[(5-morpholin-4-yl-2-pyridinyl)methylamino]pentoxy]-5-methylpyrimidin-2-yl]amino]sulfanylbenzoic acid?
The canonical SMILES for 3-[[4-[2-(cyclohexylmethyl)-6-methylphenyl]-6-[4,4-dimethyl-2-[(5-morpholin-4-yl-2-pyridinyl)methylamino]pentoxy]-5-methylpyrimidin-2-yl]amino]sulfanylbenzoic acid is Cc1cccc(CC2CCCCC2)c1-c1nc(NSc2cccc(C(=O)O)c2)nc(OCC(CC(C)(C)C)NCc2ccc(N3CCOCC3)cn2)c1C.
What is the InChIKey of 3-[[4-[2-(cyclohexylmethyl)-6-methylphenyl]-6-[4,4-dimethyl-2-[(5-morpholin-4-yl-2-pyridinyl)methylamino]pentoxy]-5-methylpyrimidin-2-yl]amino]sulfanylbenzoic acid?
The InChIKey is GZOIHOCKBOCZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56N6O4S/c1-29-11-9-14-32(23-31-12-7-6-8-13-31)38(29)39-30(2)40(47-42(46-39)48-54-37-16-10-15-33(24-37)41(50)51)53-28-35(25-43(3,4)5)44-26-34-17-18-36(27-45-34)49-19-21-52-22-20-49/h9-11,14-18,24,27,31,35,44H,6-8,12-13,19-23,25-26,28H2,1-5H3,(H,50,51)(H,46,47,48).
What are the key properties of 3-[[4-[2-(cyclohexylmethyl)-6-methylphenyl]-6-[4,4-dimethyl-2-[(5-morpholin-4-yl-2-pyridinyl)methylamino]pentoxy]-5-methylpyrimidin-2-yl]amino]sulfanylbenzoic acid?
3-[[4-[2-(cyclohexylmethyl)-6-methylphenyl]-6-[4,4-dimethyl-2-[(5-morpholin-4-yl-2-pyridinyl)methylamino]pentoxy]-5-methylpyrimidin-2-yl]amino]sulfanylbenzoic acid has a molecular weight of 753.03 g/mol, XLogP of 8.91, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(cyclohexylmethyl)-6-methylphenyl]-6-[4,4-dimethyl-2-[(5-morpholin-4-yl-2-pyridinyl)methylamino]pentoxy]-5-methylpyrimidin-2-yl]amino]sulfanylbenzoic acid is sourced from PubChem (CID 163243203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).