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

C27H25N5O3S — CID 130336826

IUPAC4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2cnc(N3CCN(CC4CC4)C(=O)C3)nc2OCc2cccc(C=O)c2)cc1
InChIInChI=1S/C27H25N5O3S/c28-13-19-6-8-23(9-7-19)36-24-14-29-27(32-11-10-31(25(34)16-32)15-20-4-5-20)30-26(24)35-18-22-3-1-2-21(12-22)17-33/h1-3,6-9,12,14,17,20H,4-5,10-11,15-16,18H2
InChIKeyJSPXVXWYWLVIRV-UHFFFAOYSA-N
MW499.60 g/mol
LogP3.95
Rot. Bonds9

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

4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile (PubChem CID 130336826) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is 4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile
PubChem CID130336826
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC Name4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2cnc(N3CCN(CC4CC4)C(=O)C3)nc2OCc2cccc(C=O)c2)cc1
InChIInChI=1S/C27H25N5O3S/c28-13-19-6-8-23(9-7-19)36-24-14-29-27(32-11-10-31(25(34)16-32)15-20-4-5-20)30-26(24)35-18-22-3-1-2-21(12-22)17-33/h1-3,6-9,12,14,17,20H,4-5,10-11,15-16,18H2
InChIKeyJSPXVXWYWLVIRV-UHFFFAOYSA-N
XLogP3.95
TPSA99.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 53.95
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-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile?
The IUPAC name of 4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile (CID 130336826) is 4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile.
What is the SMILES notation for 4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile?
The canonical SMILES for 4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile is N#Cc1ccc(Sc2cnc(N3CCN(CC4CC4)C(=O)C3)nc2OCc2cccc(C=O)c2)cc1.
What is the InChIKey of 4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile?
The InChIKey is JSPXVXWYWLVIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S/c28-13-19-6-8-23(9-7-19)36-24-14-29-27(32-11-10-31(25(34)16-32)15-20-4-5-20)30-26(24)35-18-22-3-1-2-21(12-22)17-33/h1-3,6-9,12,14,17,20H,4-5,10-11,15-16,18H2.
What are the key properties of 4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile?
4-[2-[4-(cyclopropylmethyl)-3-oxopiperazin-1-yl]-4-[(3-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile has a molecular weight of 499.60 g/mol, XLogP of 3.95, 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-formylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile is sourced from PubChem (CID 130336826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).