3-oxo-3-[2-[4-[4-(prop-2-enylamino)-2-prop-2-enylimino-1,3-dihydro-1,3,5-triazin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propanenitrile

C21H31N9O2 — CID 139889833

IUPAC3-oxo-3-[2-[4-[4-(prop-2-enylamino)-2-prop-2-enylimino-1,3-dihydro-1,3,5-triazin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propanenitrile
SMILESC=CC/N=C1\NC=NC(NCC=C)(N2CCN(C(=O)C3CCCN3C(=O)CC#N)CC2)N1
InChIInChI=1S/C21H31N9O2/c1-3-9-23-20-24-16-26-21(27-20,25-10-4-2)29-14-12-28(13-15-29)19(32)17-6-5-11-30(17)18(31)7-8-22/h3-4,16-17,25H,1-2,5-7,9-15H2,(H2,23,24,26,27)
InChIKeyFHOVLUKXTXVKBI-UHFFFAOYSA-N
MW441.54 g/mol
LogP-0.81
Rot. Bonds8

About 3-oxo-3-[2-[4-[4-(prop-2-enylamino)-2-prop-2-enylimino-1,3-dihydro-1,3,5-triazin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propanenitrile

3-oxo-3-[2-[4-[4-(prop-2-enylamino)-2-prop-2-enylimino-1,3-dihydro-1,3,5-triazin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propanenitrile (PubChem CID 139889833) has the molecular formula C21H31N9O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 3-oxo-3-[2-[4-[4-(prop-2-enylamino)-2-prop-2-enylimino-1,3-dihydro-1,3,5-triazin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-oxo-3-[2-[4-[4-(prop-2-enylamino)-2-prop-2-enylimino-1,3-dihydro-1,3,5-triazin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propanenitrile
PubChem CID139889833
Molecular FormulaC21H31N9O2
Molecular Weight441.54 g/mol
Exact Mass441.26
IUPAC Name3-oxo-3-[2-[4-[4-(prop-2-enylamino)-2-prop-2-enylimino-1,3-dihydro-1,3,5-triazin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propanenitrile
SMILESC=CC/N=C1\NC=NC(NCC=C)(N2CCN(C(=O)C3CCCN3C(=O)CC#N)CC2)N1
InChIInChI=1S/C21H31N9O2/c1-3-9-23-20-24-16-26-21(27-20,25-10-4-2)29-14-12-28(13-15-29)19(32)17-6-5-11-30(17)18(31)7-8-22/h3-4,16-17,25H,1-2,5-7,9-15H2,(H2,23,24,26,27)
InChIKeyFHOVLUKXTXVKBI-UHFFFAOYSA-N
XLogP-0.81
TPSA128.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[2-[4-[4,6-Bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 19382357
3-Oxo-3-[2-[4-[4-(propan-2-ylamino)-2-propan-2-ylimino-1,3-dihydro-1,3,5-triazin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propanenitrile
CID 139889838
N,N-dimethyl-2-[[[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 110047999
N,N-dimethyl-2-[[[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide
CID 110048000

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[2-[4-[4-(prop-2-enylamino)-2-prop-2-enylimino-1,3-dihydro-1,3,5-triazin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propanenitrile?
The IUPAC name of 3-oxo-3-[2-[4-[4-(prop-2-enylamino)-2-prop-2-enylimino-1,3-dihydro-1,3,5-triazin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propanenitrile (CID 139889833) is 3-oxo-3-[2-[4-[4-(prop-2-enylamino)-2-prop-2-enylimino-1,3-dihydro-1,3,5-triazin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propanenitrile.
What is the SMILES notation for 3-oxo-3-[2-[4-[4-(prop-2-enylamino)-2-prop-2-enylimino-1,3-dihydro-1,3,5-triazin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propanenitrile?
The canonical SMILES for 3-oxo-3-[2-[4-[4-(prop-2-enylamino)-2-prop-2-enylimino-1,3-dihydro-1,3,5-triazin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propanenitrile is C=CC/N=C1\NC=NC(NCC=C)(N2CCN(C(=O)C3CCCN3C(=O)CC#N)CC2)N1.
What is the InChIKey of 3-oxo-3-[2-[4-[4-(prop-2-enylamino)-2-prop-2-enylimino-1,3-dihydro-1,3,5-triazin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propanenitrile?
The InChIKey is FHOVLUKXTXVKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N9O2/c1-3-9-23-20-24-16-26-21(27-20,25-10-4-2)29-14-12-28(13-15-29)19(32)17-6-5-11-30(17)18(31)7-8-22/h3-4,16-17,25H,1-2,5-7,9-15H2,(H2,23,24,26,27).
What are the key properties of 3-oxo-3-[2-[4-[4-(prop-2-enylamino)-2-prop-2-enylimino-1,3-dihydro-1,3,5-triazin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propanenitrile?
3-oxo-3-[2-[4-[4-(prop-2-enylamino)-2-prop-2-enylimino-1,3-dihydro-1,3,5-triazin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propanenitrile has a molecular weight of 441.54 g/mol, XLogP of -0.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[2-[4-[4-(prop-2-enylamino)-2-prop-2-enylimino-1,3-dihydro-1,3,5-triazin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propanenitrile is sourced from PubChem (CID 139889833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).