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

C26H27N5O2S — CID 118515294

IUPAC4-[2-(4-cyclopropylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile
SMILESCOc1cccc(COc2nc(N3CCN(C4CC4)CC3)ncc2Sc2ccc(C#N)cc2)c1
InChIInChI=1S/C26H27N5O2S/c1-32-22-4-2-3-20(15-22)18-33-25-24(34-23-9-5-19(16-27)6-10-23)17-28-26(29-25)31-13-11-30(12-14-31)21-7-8-21/h2-6,9-10,15,17,21H,7-8,11-14,18H2,1H3
InChIKeyWNXNQBZGHQFPNL-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.37
Rot. Bonds8

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

4-[2-(4-cyclopropylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile (PubChem CID 118515294) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is 4-[2-(4-cyclopropylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[2-(4-cyclopropylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile
PubChem CID118515294
Molecular FormulaC26H27N5O2S
Molecular Weight473.60 g/mol
Exact Mass473.19
IUPAC Name4-[2-(4-cyclopropylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile
SMILESCOc1cccc(COc2nc(N3CCN(C4CC4)CC3)ncc2Sc2ccc(C#N)cc2)c1
InChIInChI=1S/C26H27N5O2S/c1-32-22-4-2-3-20(15-22)18-33-25-24(34-23-9-5-19(16-27)6-10-23)17-28-26(29-25)31-13-11-30(12-14-31)21-7-8-21/h2-6,9-10,15,17,21H,7-8,11-14,18H2,1H3
InChIKeyWNXNQBZGHQFPNL-UHFFFAOYSA-N
XLogP4.37
TPSA74.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyclopropylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile?
The IUPAC name of 4-[2-(4-cyclopropylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile (CID 118515294) is 4-[2-(4-cyclopropylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile.
What is the SMILES notation for 4-[2-(4-cyclopropylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile?
The canonical SMILES for 4-[2-(4-cyclopropylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile is COc1cccc(COc2nc(N3CCN(C4CC4)CC3)ncc2Sc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[2-(4-cyclopropylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile?
The InChIKey is WNXNQBZGHQFPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-32-22-4-2-3-20(15-22)18-33-25-24(34-23-9-5-19(16-27)6-10-23)17-28-26(29-25)31-13-11-30(12-14-31)21-7-8-21/h2-6,9-10,15,17,21H,7-8,11-14,18H2,1H3.
What are the key properties of 4-[2-(4-cyclopropylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile?
4-[2-(4-cyclopropylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile has a molecular weight of 473.60 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyclopropylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile is sourced from PubChem (CID 118515294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).