4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile

C27H27N5O3S — CID 118515078

IUPAC4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile
SMILESCOc1cccc(COc2nc(N3CCN(CC4CC4)C(=O)C3)ncc2Sc2ccc(C#N)cc2)c1
InChIInChI=1S/C27H27N5O3S/c1-34-22-4-2-3-21(13-22)18-35-26-24(36-23-9-7-19(14-28)8-10-23)15-29-27(30-26)32-12-11-31(25(33)17-32)16-20-5-6-20/h2-4,7-10,13,15,20H,5-6,11-12,16-18H2,1H3
InChIKeyIEIYSAIPRJTTFJ-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.15
Rot. Bonds9

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

4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile (PubChem CID 118515078) has the molecular formula C27H27N5O3S and a molecular weight of 501.61 g/mol. Its IUPAC name is 4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile
PubChem CID118515078
Molecular FormulaC27H27N5O3S
Molecular Weight501.61 g/mol
Exact Mass501.18
IUPAC Name4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile
SMILESCOc1cccc(COc2nc(N3CCN(CC4CC4)C(=O)C3)ncc2Sc2ccc(C#N)cc2)c1
InChIInChI=1S/C27H27N5O3S/c1-34-22-4-2-3-21(13-22)18-35-26-24(36-23-9-7-19(14-28)8-10-23)15-29-27(30-26)32-12-11-31(25(33)17-32)16-20-5-6-20/h2-4,7-10,13,15,20H,5-6,11-12,16-18H2,1H3
InChIKeyIEIYSAIPRJTTFJ-UHFFFAOYSA-N
XLogP4.15
TPSA91.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile?
The IUPAC name of 4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile (CID 118515078) is 4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile.
What is the SMILES notation for 4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile?
The canonical SMILES for 4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile is COc1cccc(COc2nc(N3CCN(CC4CC4)C(=O)C3)ncc2Sc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile?
The InChIKey is IEIYSAIPRJTTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3S/c1-34-22-4-2-3-21(13-22)18-35-26-24(36-23-9-7-19(14-28)8-10-23)15-29-27(30-26)32-12-11-31(25(33)17-32)16-20-5-6-20/h2-4,7-10,13,15,20H,5-6,11-12,16-18H2,1H3.
What are the key properties of 4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile?
4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile has a molecular weight of 501.61 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile is sourced from PubChem (CID 118515078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).