4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1-methylcyclopropyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile

C27H29N5O2S — CID 118515084

IUPAC4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1-methylcyclopropyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile
SMILESCOc1cccc(COc2nc(N3CCN(C4(C)CC4)CC3)ncc2Sc2ccc(C#N)cc2)c1
InChIInChI=1S/C27H29N5O2S/c1-27(10-11-27)32-14-12-31(13-15-32)26-29-18-24(35-23-8-6-20(17-28)7-9-23)25(30-26)34-19-21-4-3-5-22(16-21)33-2/h3-9,16,18H,10-15,19H2,1-2H3
InChIKeyWANJNQHBKGHGTI-UHFFFAOYSA-N
MW487.63 g/mol
LogP4.76
Rot. Bonds8

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

4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1-methylcyclopropyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile (PubChem CID 118515084) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1-methylcyclopropyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1-methylcyclopropyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile
PubChem CID118515084
Molecular FormulaC27H29N5O2S
Molecular Weight487.63 g/mol
Exact Mass487.20
IUPAC Name4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1-methylcyclopropyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile
SMILESCOc1cccc(COc2nc(N3CCN(C4(C)CC4)CC3)ncc2Sc2ccc(C#N)cc2)c1
InChIInChI=1S/C27H29N5O2S/c1-27(10-11-27)32-14-12-31(13-15-32)26-29-18-24(35-23-8-6-20(17-28)7-9-23)25(30-26)34-19-21-4-3-5-22(16-21)33-2/h3-9,16,18H,10-15,19H2,1-2H3
InChIKeyWANJNQHBKGHGTI-UHFFFAOYSA-N
XLogP4.76
TPSA74.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1-methylcyclopropyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile?
The IUPAC name of 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1-methylcyclopropyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile (CID 118515084) is 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1-methylcyclopropyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile.
What is the SMILES notation for 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1-methylcyclopropyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile?
The canonical SMILES for 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1-methylcyclopropyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile is COc1cccc(COc2nc(N3CCN(C4(C)CC4)CC3)ncc2Sc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1-methylcyclopropyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile?
The InChIKey is WANJNQHBKGHGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2S/c1-27(10-11-27)32-14-12-31(13-15-32)26-29-18-24(35-23-8-6-20(17-28)7-9-23)25(30-26)34-19-21-4-3-5-22(16-21)33-2/h3-9,16,18H,10-15,19H2,1-2H3.
What are the key properties of 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1-methylcyclopropyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile?
4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1-methylcyclopropyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile has a molecular weight of 487.63 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1-methylcyclopropyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile is sourced from PubChem (CID 118515084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).