3-[2-[4-(2,4-dipyrrolidin-1-yl-1H-1,3,5-triazin-4-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropanenitrile

C23H35N9O2 — CID 139889829

IUPAC3-[2-[4-(2,4-dipyrrolidin-1-yl-1H-1,3,5-triazin-4-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCCC1C(=O)N1CCN(C2(N3CCCC3)N=CNC(N3CCCC3)=N2)CC1
InChIInChI=1S/C23H35N9O2/c24-8-7-20(33)32-13-5-6-19(32)21(34)28-14-16-31(17-15-28)23(30-11-3-4-12-30)26-18-25-22(27-23)29-9-1-2-10-29/h18-19H,1-7,9-17H2,(H,25,26,27)
InChIKeyUJHPFDPYQFNKCV-UHFFFAOYSA-N
MW469.59 g/mol
LogP-0.17
Rot. Bonds4

About 3-[2-[4-(2,4-dipyrrolidin-1-yl-1H-1,3,5-triazin-4-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropanenitrile

3-[2-[4-(2,4-dipyrrolidin-1-yl-1H-1,3,5-triazin-4-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropanenitrile (PubChem CID 139889829) has the molecular formula C23H35N9O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 3-[2-[4-(2,4-dipyrrolidin-1-yl-1H-1,3,5-triazin-4-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[2-[4-(2,4-dipyrrolidin-1-yl-1H-1,3,5-triazin-4-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropanenitrile
PubChem CID139889829
Molecular FormulaC23H35N9O2
Molecular Weight469.59 g/mol
Exact Mass469.29
IUPAC Name3-[2-[4-(2,4-dipyrrolidin-1-yl-1H-1,3,5-triazin-4-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCCC1C(=O)N1CCN(C2(N3CCCC3)N=CNC(N3CCCC3)=N2)CC1
InChIInChI=1S/C23H35N9O2/c24-8-7-20(33)32-13-5-6-19(32)21(34)28-14-16-31(17-15-28)23(30-11-3-4-12-30)26-18-25-22(27-23)29-9-1-2-10-29/h18-19H,1-7,9-17H2,(H,25,26,27)
InChIKeyUJHPFDPYQFNKCV-UHFFFAOYSA-N
XLogP-0.17
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[2-[4-(2,4-dipyrrolidin-1-yl-1H-1,3,5-triazin-4-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropanenitrile with MolForge

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Related Compounds

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-1-[3-[[N-methyl-C-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]pyrrolidine-2-carboxamide
CID 109643237

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2,4-dipyrrolidin-1-yl-1H-1,3,5-triazin-4-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[2-[4-(2,4-dipyrrolidin-1-yl-1H-1,3,5-triazin-4-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropanenitrile (CID 139889829) is 3-[2-[4-(2,4-dipyrrolidin-1-yl-1H-1,3,5-triazin-4-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[2-[4-(2,4-dipyrrolidin-1-yl-1H-1,3,5-triazin-4-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[2-[4-(2,4-dipyrrolidin-1-yl-1H-1,3,5-triazin-4-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCCC1C(=O)N1CCN(C2(N3CCCC3)N=CNC(N3CCCC3)=N2)CC1.
What is the InChIKey of 3-[2-[4-(2,4-dipyrrolidin-1-yl-1H-1,3,5-triazin-4-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropanenitrile?
The InChIKey is UJHPFDPYQFNKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N9O2/c24-8-7-20(33)32-13-5-6-19(32)21(34)28-14-16-31(17-15-28)23(30-11-3-4-12-30)26-18-25-22(27-23)29-9-1-2-10-29/h18-19H,1-7,9-17H2,(H,25,26,27).
What are the key properties of 3-[2-[4-(2,4-dipyrrolidin-1-yl-1H-1,3,5-triazin-4-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropanenitrile?
3-[2-[4-(2,4-dipyrrolidin-1-yl-1H-1,3,5-triazin-4-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropanenitrile has a molecular weight of 469.59 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2,4-dipyrrolidin-1-yl-1H-1,3,5-triazin-4-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 139889829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).