4-[2-[4-(dimethylamino)piperidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile

C26H29N5O2S — CID 118515022

IUPAC4-[2-[4-(dimethylamino)piperidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile
SMILESCOc1cccc(COc2nc(N3CCC(N(C)C)CC3)ncc2Sc2ccc(C#N)cc2)c1
InChIInChI=1S/C26H29N5O2S/c1-30(2)21-11-13-31(14-12-21)26-28-17-24(34-23-9-7-19(16-27)8-10-23)25(29-26)33-18-20-5-4-6-22(15-20)32-3/h4-10,15,17,21H,11-14,18H2,1-3H3
InChIKeyUVJQNXACZAPVPB-UHFFFAOYSA-N
MW475.62 g/mol
LogP4.62
Rot. Bonds8

About 4-[2-[4-(dimethylamino)piperidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile

4-[2-[4-(dimethylamino)piperidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile (PubChem CID 118515022) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is 4-[2-[4-(dimethylamino)piperidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[2-[4-(dimethylamino)piperidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile
PubChem CID118515022
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC Name4-[2-[4-(dimethylamino)piperidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile
SMILESCOc1cccc(COc2nc(N3CCC(N(C)C)CC3)ncc2Sc2ccc(C#N)cc2)c1
InChIInChI=1S/C26H29N5O2S/c1-30(2)21-11-13-31(14-12-21)26-28-17-24(34-23-9-7-19(16-27)8-10-23)25(29-26)33-18-20-5-4-6-22(15-20)32-3/h4-10,15,17,21H,11-14,18H2,1-3H3
InChIKeyUVJQNXACZAPVPB-UHFFFAOYSA-N
XLogP4.62
TPSA74.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(dimethylamino)piperidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile?
The IUPAC name of 4-[2-[4-(dimethylamino)piperidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile (CID 118515022) is 4-[2-[4-(dimethylamino)piperidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile.
What is the SMILES notation for 4-[2-[4-(dimethylamino)piperidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile?
The canonical SMILES for 4-[2-[4-(dimethylamino)piperidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile is COc1cccc(COc2nc(N3CCC(N(C)C)CC3)ncc2Sc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[2-[4-(dimethylamino)piperidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile?
The InChIKey is UVJQNXACZAPVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-30(2)21-11-13-31(14-12-21)26-28-17-24(34-23-9-7-19(16-27)8-10-23)25(29-26)33-18-20-5-4-6-22(15-20)32-3/h4-10,15,17,21H,11-14,18H2,1-3H3.
What are the key properties of 4-[2-[4-(dimethylamino)piperidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile?
4-[2-[4-(dimethylamino)piperidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile has a molecular weight of 475.62 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(dimethylamino)piperidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile is sourced from PubChem (CID 118515022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).