ethane;N-methylmethanamine;4-[4-[(3-methylphenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzonitrile

C27H35N5OS — CID 144961738

IUPACethane;N-methylmethanamine;4-[4-[(3-methylphenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzonitrile
SMILESCC.CNC.Cc1cccc(COc2nc(N3CCCC3)ncc2Sc2ccc(C#N)cc2)c1
InChIInChI=1S/C23H22N4OS.C2H7N.C2H6/c1-17-5-4-6-19(13-17)16-28-22-21(29-20-9-7-18(14-24)8-10-20)15-25-23(26-22)27-11-2-3-12-27;1-3-2;1-2/h4-10,13,15H,2-3,11-12,16H2,1H3;3H,1-2H3;1-2H3
InChIKeySZTXLKCZECTHDU-UHFFFAOYSA-N
MW477.68 g/mol
LogP5.85
Rot. Bonds6

About ethane;N-methylmethanamine;4-[4-[(3-methylphenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzonitrile

ethane;N-methylmethanamine;4-[4-[(3-methylphenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzonitrile (PubChem CID 144961738) has the molecular formula C27H35N5OS and a molecular weight of 477.68 g/mol. Its IUPAC name is ethane;N-methylmethanamine;4-[4-[(3-methylphenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Nameethane;N-methylmethanamine;4-[4-[(3-methylphenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzonitrile
PubChem CID144961738
Molecular FormulaC27H35N5OS
Molecular Weight477.68 g/mol
Exact Mass477.26
IUPAC Nameethane;N-methylmethanamine;4-[4-[(3-methylphenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzonitrile
SMILESCC.CNC.Cc1cccc(COc2nc(N3CCCC3)ncc2Sc2ccc(C#N)cc2)c1
InChIInChI=1S/C23H22N4OS.C2H7N.C2H6/c1-17-5-4-6-19(13-17)16-28-22-21(29-20-9-7-18(14-24)8-10-20)15-25-23(26-22)27-11-2-3-12-27;1-3-2;1-2/h4-10,13,15H,2-3,11-12,16H2,1H3;3H,1-2H3;1-2H3
InChIKeySZTXLKCZECTHDU-UHFFFAOYSA-N
XLogP5.85
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.68
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethane;N-methylmethanamine;4-[4-[(3-methylphenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
CID 118515051
4-[4-[(3-methoxyphenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
CID 118521378
4-[2-(4-cyclopropylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile
CID 118515294
4-[2-(4-hex-5-ynylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile
CID 118515173
4-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile
CID 118515020
4-[2-[4-(furan-2-ylmethyl)piperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile
CID 118515240
4-[4-[(3-iodophenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzamide
CID 163761704
4-[4-[(3-methoxyphenyl)methoxy]-2-[(2R)-2-methylpiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile
CID 118521339
4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
CID 123492094
4-[4-phenylmethoxy-2-(2,4,5-trimethylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
CID 123460708
4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile
CID 139373189
4-[2-(4-methylpiperazin-1-yl)-4-[(3-propan-2-ylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile
CID 118515276

Frequently Asked Questions

What is the IUPAC name of ethane;N-methylmethanamine;4-[4-[(3-methylphenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzonitrile?
The IUPAC name of ethane;N-methylmethanamine;4-[4-[(3-methylphenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzonitrile (CID 144961738) is ethane;N-methylmethanamine;4-[4-[(3-methylphenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzonitrile.
What is the SMILES notation for ethane;N-methylmethanamine;4-[4-[(3-methylphenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzonitrile?
The canonical SMILES for ethane;N-methylmethanamine;4-[4-[(3-methylphenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzonitrile is CC.CNC.Cc1cccc(COc2nc(N3CCCC3)ncc2Sc2ccc(C#N)cc2)c1.
What is the InChIKey of ethane;N-methylmethanamine;4-[4-[(3-methylphenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzonitrile?
The InChIKey is SZTXLKCZECTHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS.C2H7N.C2H6/c1-17-5-4-6-19(13-17)16-28-22-21(29-20-9-7-18(14-24)8-10-20)15-25-23(26-22)27-11-2-3-12-27;1-3-2;1-2/h4-10,13,15H,2-3,11-12,16H2,1H3;3H,1-2H3;1-2H3.
What are the key properties of ethane;N-methylmethanamine;4-[4-[(3-methylphenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzonitrile?
ethane;N-methylmethanamine;4-[4-[(3-methylphenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzonitrile has a molecular weight of 477.68 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methylmethanamine;4-[4-[(3-methylphenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzonitrile is sourced from PubChem (CID 144961738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).