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

C22H31F3N10O2 — CID 143119017

IUPAC6-(2-morpholin-4-ylethanimidoyl)-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
SMILES[H]/N=C(\CN1CCOCC1)c1nc(N2CCNCC2)nc(Nc2ccncn2)c1NCCOCC(F)(F)F
InChIInChI=1S/C22H31F3N10O2/c23-22(24,25)14-37-10-5-29-19-18(16(26)13-34-8-11-36-12-9-34)32-21(35-6-3-27-4-7-35)33-20(19)31-17-1-2-28-15-30-17/h1-2,15,26-27,29H,3-14H2,(H,28,30,31,32,33)/b26-16+
InChIKeyIIHCYOGBAAXVHL-WGOQTCKBSA-N
MW524.55 g/mol
LogP1.11
Rot. Bonds11

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

6-(2-morpholin-4-ylethanimidoyl)-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine (PubChem CID 143119017) has the molecular formula C22H31F3N10O2 and a molecular weight of 524.55 g/mol. Its IUPAC name is 6-(2-morpholin-4-ylethanimidoyl)-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(2-morpholin-4-ylethanimidoyl)-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
PubChem CID143119017
Molecular FormulaC22H31F3N10O2
Molecular Weight524.55 g/mol
Exact Mass524.26
IUPAC Name6-(2-morpholin-4-ylethanimidoyl)-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
SMILES[H]/N=C(\CN1CCOCC1)c1nc(N2CCNCC2)nc(Nc2ccncn2)c1NCCOCC(F)(F)F
InChIInChI=1S/C22H31F3N10O2/c23-22(24,25)14-37-10-5-29-19-18(16(26)13-34-8-11-36-12-9-34)32-21(35-6-3-27-4-7-35)33-20(19)31-17-1-2-28-15-30-17/h1-2,15,26-27,29H,3-14H2,(H,28,30,31,32,33)/b26-16+
InChIKeyIIHCYOGBAAXVHL-WGOQTCKBSA-N
XLogP1.11
TPSA136.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.55
LogP ≤ 51.11
H-Bond Donors ≤ 54
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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Related Compounds

4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine
CID 78320151
5,5''-(2-Morpholinopyrimidine-4,6-diyl)dipyrimidin-2-amine
CID 53322733
5-[[4-[3-(2-Morpholin-4-ylethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
CID 150527482
N-(6-morpholin-4-yl-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 36628572
N-[(3S)-1-(2-morpholin-4-ylethyl)piperidin-3-yl]-4-pyrazin-2-ylpyrimidin-2-amine
CID 171359045
4-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-N-(pyridin-2-ylmethyl)-1,3,5-triazin-2-amine
CID 58507968
6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-phenylpyridin-3-amine
CID 59151118
4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-N-[3-(trifluoromethyl)pyridin-4-yl]pyrimidin-2-amine
CID 59198391
4-[2-(methylamino)pyrimidin-5-yl]-6-morpholin-4-yl-N-[3-(trifluoromethyl)pyridin-4-yl]pyrimidin-2-amine
CID 59198410
6-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-N-[3-(trifluoromethyl)pyridin-4-yl]pyrimidin-4-amine
CID 59507527
6-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-N-[4-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-amine
CID 59507696
6-(6-aminopyridin-3-yl)-2-morpholin-4-yl-N-[4-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-amine
CID 59507846

Frequently Asked Questions

What is the IUPAC name of 6-(2-morpholin-4-ylethanimidoyl)-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine?
The IUPAC name of 6-(2-morpholin-4-ylethanimidoyl)-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine (CID 143119017) is 6-(2-morpholin-4-ylethanimidoyl)-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(2-morpholin-4-ylethanimidoyl)-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine?
The canonical SMILES for 6-(2-morpholin-4-ylethanimidoyl)-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine is [H]/N=C(\CN1CCOCC1)c1nc(N2CCNCC2)nc(Nc2ccncn2)c1NCCOCC(F)(F)F.
What is the InChIKey of 6-(2-morpholin-4-ylethanimidoyl)-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine?
The InChIKey is IIHCYOGBAAXVHL-WGOQTCKBSA-N. The full InChI is InChI=1S/C22H31F3N10O2/c23-22(24,25)14-37-10-5-29-19-18(16(26)13-34-8-11-36-12-9-34)32-21(35-6-3-27-4-7-35)33-20(19)31-17-1-2-28-15-30-17/h1-2,15,26-27,29H,3-14H2,(H,28,30,31,32,33)/b26-16+.
What are the key properties of 6-(2-morpholin-4-ylethanimidoyl)-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine?
6-(2-morpholin-4-ylethanimidoyl)-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine has a molecular weight of 524.55 g/mol, XLogP of 1.11, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-morpholin-4-ylethanimidoyl)-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 143119017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).