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

C22H31F3N10O — CID 143119039

IUPAC2-piperazin-1-yl-4-N-pyrimidin-4-yl-6-(2-pyrrolidin-1-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
SMILES[H]/N=C(\CN1CCCC1)c1nc(N2CCNCC2)nc(Nc2ccncn2)c1NCCOCC(F)(F)F
InChIInChI=1S/C22H31F3N10O/c23-22(24,25)14-36-12-7-29-19-18(16(26)13-34-8-1-2-9-34)32-21(35-10-5-27-6-11-35)33-20(19)31-17-3-4-28-15-30-17/h3-4,15,26-27,29H,1-2,5-14H2,(H,28,30,31,32,33)/b26-16+
InChIKeyBGEIHSQNPVLKKD-WGOQTCKBSA-N
MW508.55 g/mol
LogP1.87
Rot. Bonds11

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

2-piperazin-1-yl-4-N-pyrimidin-4-yl-6-(2-pyrrolidin-1-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine (PubChem CID 143119039) has the molecular formula C22H31F3N10O and a molecular weight of 508.55 g/mol. Its IUPAC name is 2-piperazin-1-yl-4-N-pyrimidin-4-yl-6-(2-pyrrolidin-1-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name2-piperazin-1-yl-4-N-pyrimidin-4-yl-6-(2-pyrrolidin-1-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
PubChem CID143119039
Molecular FormulaC22H31F3N10O
Molecular Weight508.55 g/mol
Exact Mass508.26
IUPAC Name2-piperazin-1-yl-4-N-pyrimidin-4-yl-6-(2-pyrrolidin-1-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
SMILES[H]/N=C(\CN1CCCC1)c1nc(N2CCNCC2)nc(Nc2ccncn2)c1NCCOCC(F)(F)F
InChIInChI=1S/C22H31F3N10O/c23-22(24,25)14-36-12-7-29-19-18(16(26)13-34-8-1-2-9-34)32-21(35-10-5-27-6-11-35)33-20(19)31-17-3-4-28-15-30-17/h3-4,15,26-27,29H,1-2,5-14H2,(H,28,30,31,32,33)/b26-16+
InChIKeyBGEIHSQNPVLKKD-WGOQTCKBSA-N
XLogP1.87
TPSA127.21 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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-4-N-pyrimidin-4-yl-6-(2-pyrrolidin-1-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine?
The IUPAC name of 2-piperazin-1-yl-4-N-pyrimidin-4-yl-6-(2-pyrrolidin-1-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine (CID 143119039) is 2-piperazin-1-yl-4-N-pyrimidin-4-yl-6-(2-pyrrolidin-1-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 2-piperazin-1-yl-4-N-pyrimidin-4-yl-6-(2-pyrrolidin-1-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine?
The canonical SMILES for 2-piperazin-1-yl-4-N-pyrimidin-4-yl-6-(2-pyrrolidin-1-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine is [H]/N=C(\CN1CCCC1)c1nc(N2CCNCC2)nc(Nc2ccncn2)c1NCCOCC(F)(F)F.
What is the InChIKey of 2-piperazin-1-yl-4-N-pyrimidin-4-yl-6-(2-pyrrolidin-1-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine?
The InChIKey is BGEIHSQNPVLKKD-WGOQTCKBSA-N. The full InChI is InChI=1S/C22H31F3N10O/c23-22(24,25)14-36-12-7-29-19-18(16(26)13-34-8-1-2-9-34)32-21(35-10-5-27-6-11-35)33-20(19)31-17-3-4-28-15-30-17/h3-4,15,26-27,29H,1-2,5-14H2,(H,28,30,31,32,33)/b26-16+.
What are the key properties of 2-piperazin-1-yl-4-N-pyrimidin-4-yl-6-(2-pyrrolidin-1-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine?
2-piperazin-1-yl-4-N-pyrimidin-4-yl-6-(2-pyrrolidin-1-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine has a molecular weight of 508.55 g/mol, XLogP of 1.87, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-yl-4-N-pyrimidin-4-yl-6-(2-pyrrolidin-1-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 143119039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).