2-piperazin-1-yl-6-(2-piperazin-1-ylethanimidoyl)-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine

C22H32F3N11O — CID 143119029

IUPAC2-piperazin-1-yl-6-(2-piperazin-1-ylethanimidoyl)-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
SMILES[H]/N=C(\CN1CCNCC1)c1nc(N2CCNCC2)nc(Nc2ccncn2)c1NCCOCC(F)(F)F
InChIInChI=1S/C22H32F3N11O/c23-22(24,25)14-37-12-7-30-19-18(16(26)13-35-8-3-27-4-9-35)33-21(36-10-5-28-6-11-36)34-20(19)32-17-1-2-29-15-31-17/h1-2,15,26-28,30H,3-14H2,(H,29,31,32,33,34)/b26-16+
InChIKeyMHLOPXAAXTYNDA-WGOQTCKBSA-N
MW523.57 g/mol
LogP0.68
Rot. Bonds11

About 2-piperazin-1-yl-6-(2-piperazin-1-ylethanimidoyl)-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine

2-piperazin-1-yl-6-(2-piperazin-1-ylethanimidoyl)-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine (PubChem CID 143119029) has the molecular formula C22H32F3N11O and a molecular weight of 523.57 g/mol. Its IUPAC name is 2-piperazin-1-yl-6-(2-piperazin-1-ylethanimidoyl)-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name2-piperazin-1-yl-6-(2-piperazin-1-ylethanimidoyl)-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
PubChem CID143119029
Molecular FormulaC22H32F3N11O
Molecular Weight523.57 g/mol
Exact Mass523.27
IUPAC Name2-piperazin-1-yl-6-(2-piperazin-1-ylethanimidoyl)-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
SMILES[H]/N=C(\CN1CCNCC1)c1nc(N2CCNCC2)nc(Nc2ccncn2)c1NCCOCC(F)(F)F
InChIInChI=1S/C22H32F3N11O/c23-22(24,25)14-37-12-7-30-19-18(16(26)13-35-8-3-27-4-9-35)33-21(36-10-5-28-6-11-36)34-20(19)32-17-1-2-29-15-31-17/h1-2,15,26-28,30H,3-14H2,(H,29,31,32,33,34)/b26-16+
InChIKeyMHLOPXAAXTYNDA-WGOQTCKBSA-N
XLogP0.68
TPSA139.24 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.57
LogP ≤ 50.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-yl-6-(2-piperazin-1-ylethanimidoyl)-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine?
The IUPAC name of 2-piperazin-1-yl-6-(2-piperazin-1-ylethanimidoyl)-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine (CID 143119029) is 2-piperazin-1-yl-6-(2-piperazin-1-ylethanimidoyl)-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 2-piperazin-1-yl-6-(2-piperazin-1-ylethanimidoyl)-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine?
The canonical SMILES for 2-piperazin-1-yl-6-(2-piperazin-1-ylethanimidoyl)-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine is [H]/N=C(\CN1CCNCC1)c1nc(N2CCNCC2)nc(Nc2ccncn2)c1NCCOCC(F)(F)F.
What is the InChIKey of 2-piperazin-1-yl-6-(2-piperazin-1-ylethanimidoyl)-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine?
The InChIKey is MHLOPXAAXTYNDA-WGOQTCKBSA-N. The full InChI is InChI=1S/C22H32F3N11O/c23-22(24,25)14-37-12-7-30-19-18(16(26)13-35-8-3-27-4-9-35)33-21(36-10-5-28-6-11-36)34-20(19)32-17-1-2-29-15-31-17/h1-2,15,26-28,30H,3-14H2,(H,29,31,32,33,34)/b26-16+.
What are the key properties of 2-piperazin-1-yl-6-(2-piperazin-1-ylethanimidoyl)-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine?
2-piperazin-1-yl-6-(2-piperazin-1-ylethanimidoyl)-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine has a molecular weight of 523.57 g/mol, XLogP of 0.68, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-yl-6-(2-piperazin-1-ylethanimidoyl)-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 143119029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).