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

C28H29N5O2S — CID 130337242

IUPAC4-[2-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile
SMILESC[C@@H](C1CC1)N1CCN(c2ncc(Sc3ccc(C#N)cc3)c(OCc3cccc(C=O)c3)n2)CC1
InChIInChI=1S/C28H29N5O2S/c1-20(24-7-8-24)32-11-13-33(14-12-32)28-30-17-26(36-25-9-5-21(16-29)6-10-25)27(31-28)35-19-23-4-2-3-22(15-23)18-34/h2-6,9-10,15,17-18,20,24H,7-8,11-14,19H2,1H3/t20-/m0/s1
InChIKeyDAENKHMUNLEOOO-FQEVSTJZSA-N
MW499.64 g/mol
LogP4.81
Rot. Bonds9

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

4-[2-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile (PubChem CID 130337242) has the molecular formula C28H29N5O2S and a molecular weight of 499.64 g/mol. Its IUPAC name is 4-[2-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[2-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile
PubChem CID130337242
Molecular FormulaC28H29N5O2S
Molecular Weight499.64 g/mol
Exact Mass499.20
IUPAC Name4-[2-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile
SMILESC[C@@H](C1CC1)N1CCN(c2ncc(Sc3ccc(C#N)cc3)c(OCc3cccc(C=O)c3)n2)CC1
InChIInChI=1S/C28H29N5O2S/c1-20(24-7-8-24)32-11-13-33(14-12-32)28-30-17-26(36-25-9-5-21(16-29)6-10-25)27(31-28)35-19-23-4-2-3-22(15-23)18-34/h2-6,9-10,15,17-18,20,24H,7-8,11-14,19H2,1H3/t20-/m0/s1
InChIKeyDAENKHMUNLEOOO-FQEVSTJZSA-N
XLogP4.81
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 54.81
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-[2-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile?
The IUPAC name of 4-[2-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile (CID 130337242) is 4-[2-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile.
What is the SMILES notation for 4-[2-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile?
The canonical SMILES for 4-[2-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile is C[C@@H](C1CC1)N1CCN(c2ncc(Sc3ccc(C#N)cc3)c(OCc3cccc(C=O)c3)n2)CC1.
What is the InChIKey of 4-[2-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile?
The InChIKey is DAENKHMUNLEOOO-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H29N5O2S/c1-20(24-7-8-24)32-11-13-33(14-12-32)28-30-17-26(36-25-9-5-21(16-29)6-10-25)27(31-28)35-19-23-4-2-3-22(15-23)18-34/h2-6,9-10,15,17-18,20,24H,7-8,11-14,19H2,1H3/t20-/m0/s1.
What are the key properties of 4-[2-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile?
4-[2-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile has a molecular weight of 499.64 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile is sourced from PubChem (CID 130337242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).