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

C27H27N5O2S — CID 130337114

IUPAC4-[4-[(3-formylphenyl)methoxy]-2-[4-(1-methylcyclopropyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile
SMILESCC1(N2CCN(c3ncc(Sc4ccc(C#N)cc4)c(OCc4cccc(C=O)c4)n3)CC2)CC1
InChIInChI=1S/C27H27N5O2S/c1-27(9-10-27)32-13-11-31(12-14-32)26-29-17-24(35-23-7-5-20(16-28)6-8-23)25(30-26)34-19-22-4-2-3-21(15-22)18-33/h2-8,15,17-18H,9-14,19H2,1H3
InChIKeyFLCFOMSTSPQXMO-UHFFFAOYSA-N
MW485.61 g/mol
LogP4.57
Rot. Bonds8

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

4-[4-[(3-formylphenyl)methoxy]-2-[4-(1-methylcyclopropyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile (PubChem CID 130337114) has the molecular formula C27H27N5O2S and a molecular weight of 485.61 g/mol. Its IUPAC name is 4-[4-[(3-formylphenyl)methoxy]-2-[4-(1-methylcyclopropyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[4-[(3-formylphenyl)methoxy]-2-[4-(1-methylcyclopropyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile
PubChem CID130337114
Molecular FormulaC27H27N5O2S
Molecular Weight485.61 g/mol
Exact Mass485.19
IUPAC Name4-[4-[(3-formylphenyl)methoxy]-2-[4-(1-methylcyclopropyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile
SMILESCC1(N2CCN(c3ncc(Sc4ccc(C#N)cc4)c(OCc4cccc(C=O)c4)n3)CC2)CC1
InChIInChI=1S/C27H27N5O2S/c1-27(9-10-27)32-13-11-31(12-14-32)26-29-17-24(35-23-7-5-20(16-28)6-8-23)25(30-26)34-19-22-4-2-3-21(15-22)18-33/h2-8,15,17-18H,9-14,19H2,1H3
InChIKeyFLCFOMSTSPQXMO-UHFFFAOYSA-N
XLogP4.57
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-formylphenyl)methoxy]-2-[4-(1-methylcyclopropyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile?
The IUPAC name of 4-[4-[(3-formylphenyl)methoxy]-2-[4-(1-methylcyclopropyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile (CID 130337114) is 4-[4-[(3-formylphenyl)methoxy]-2-[4-(1-methylcyclopropyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile.
What is the SMILES notation for 4-[4-[(3-formylphenyl)methoxy]-2-[4-(1-methylcyclopropyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile?
The canonical SMILES for 4-[4-[(3-formylphenyl)methoxy]-2-[4-(1-methylcyclopropyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile is CC1(N2CCN(c3ncc(Sc4ccc(C#N)cc4)c(OCc4cccc(C=O)c4)n3)CC2)CC1.
What is the InChIKey of 4-[4-[(3-formylphenyl)methoxy]-2-[4-(1-methylcyclopropyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile?
The InChIKey is FLCFOMSTSPQXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2S/c1-27(9-10-27)32-13-11-31(12-14-32)26-29-17-24(35-23-7-5-20(16-28)6-8-23)25(30-26)34-19-22-4-2-3-21(15-22)18-33/h2-8,15,17-18H,9-14,19H2,1H3.
What are the key properties of 4-[4-[(3-formylphenyl)methoxy]-2-[4-(1-methylcyclopropyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile?
4-[4-[(3-formylphenyl)methoxy]-2-[4-(1-methylcyclopropyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile has a molecular weight of 485.61 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-formylphenyl)methoxy]-2-[4-(1-methylcyclopropyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile is sourced from PubChem (CID 130337114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).