3-[2-[4-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropanenitrile

C21H29N9O2 — CID 19382357

IUPAC3-[2-[4-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropanenitrile
SMILESC=CCNc1nc(NCC=C)nc(N2CCN(C(=O)C3CCCN3C(=O)CC#N)CC2)n1
InChIInChI=1S/C21H29N9O2/c1-3-9-23-19-25-20(24-10-4-2)27-21(26-19)29-14-12-28(13-15-29)18(32)16-6-5-11-30(16)17(31)7-8-22/h3-4,16H,1-2,5-7,9-15H2,(H2,23,24,25,26,27)
InChIKeyCOOSLXHSXDBLMK-UHFFFAOYSA-N
MW439.52 g/mol
LogP0.62
Rot. Bonds9

About 3-[2-[4-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropanenitrile

3-[2-[4-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropanenitrile (PubChem CID 19382357) has the molecular formula C21H29N9O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-[2-[4-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[2-[4-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropanenitrile
PubChem CID19382357
Molecular FormulaC21H29N9O2
Molecular Weight439.52 g/mol
Exact Mass439.24
IUPAC Name3-[2-[4-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropanenitrile
SMILESC=CCNc1nc(NCC=C)nc(N2CCN(C(=O)C3CCCN3C(=O)CC#N)CC2)n1
InChIInChI=1S/C21H29N9O2/c1-3-9-23-19-25-20(24-10-4-2)27-21(26-19)29-14-12-28(13-15-29)18(32)16-6-5-11-30(16)17(31)7-8-22/h3-4,16H,1-2,5-7,9-15H2,(H2,23,24,25,26,27)
InChIKeyCOOSLXHSXDBLMK-UHFFFAOYSA-N
XLogP0.62
TPSA130.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 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) is 3-[2-[4-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[2-[4-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[2-[4-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropanenitrile is C=CCNc1nc(NCC=C)nc(N2CCN(C(=O)C3CCCN3C(=O)CC#N)CC2)n1.
What is the InChIKey of 3-[2-[4-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropanenitrile?
The InChIKey is COOSLXHSXDBLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N9O2/c1-3-9-23-19-25-20(24-10-4-2)27-21(26-19)29-14-12-28(13-15-29)18(32)16-6-5-11-30(16)17(31)7-8-22/h3-4,16H,1-2,5-7,9-15H2,(H2,23,24,25,26,27).
What are the key properties of 3-[2-[4-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropanenitrile?
3-[2-[4-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropanenitrile has a molecular weight of 439.52 g/mol, XLogP of 0.62, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 19382357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).