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

C21H31F3N10O — CID 143119018

IUPAC6-[2-[ethyl(methyl)amino]ethanimidoyl]-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(\CN(C)CC)c1nc(N2CCNCC2)nc(Nc2ccncn2)c1NCCOCC(F)(F)F
InChIInChI=1S/C21H31F3N10O/c1-3-33(2)12-15(25)17-18(28-8-11-35-13-21(22,23)24)19(30-16-4-5-27-14-29-16)32-20(31-17)34-9-6-26-7-10-34/h4-5,14,25-26,28H,3,6-13H2,1-2H3,(H,27,29,30,31,32)/b25-15+
InChIKeyNQFQETQOQFIJQE-MFKUBSTISA-N
MW496.54 g/mol
LogP1.73
Rot. Bonds12

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

6-[2-[ethyl(methyl)amino]ethanimidoyl]-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine (PubChem CID 143119018) has the molecular formula C21H31F3N10O and a molecular weight of 496.54 g/mol. Its IUPAC name is 6-[2-[ethyl(methyl)amino]ethanimidoyl]-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-[ethyl(methyl)amino]ethanimidoyl]-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
PubChem CID143119018
Molecular FormulaC21H31F3N10O
Molecular Weight496.54 g/mol
Exact Mass496.26
IUPAC Name6-[2-[ethyl(methyl)amino]ethanimidoyl]-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(\CN(C)CC)c1nc(N2CCNCC2)nc(Nc2ccncn2)c1NCCOCC(F)(F)F
InChIInChI=1S/C21H31F3N10O/c1-3-33(2)12-15(25)17-18(28-8-11-35-13-21(22,23)24)19(30-16-4-5-27-14-29-16)32-20(31-17)34-9-6-26-7-10-34/h4-5,14,25-26,28H,3,6-13H2,1-2H3,(H,27,29,30,31,32)/b25-15+
InChIKeyNQFQETQOQFIJQE-MFKUBSTISA-N
XLogP1.73
TPSA127.21 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.54
LogP ≤ 51.73
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'}

Analyze 6-[2-[ethyl(methyl)amino]ethanimidoyl]-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine with MolForge

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Related Compounds

5-[[4-[[(2R)-morpholin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
CID 151063514
5-[[4-[3-(2-Morpholin-4-ylethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
CID 150527482
6-ethyl-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 50980561
6-(aminomethyl)-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)pyrimidin-4-amine
CID 56705625
2-Methoxy-1-[2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 110267322
N-(6-morpholin-4-yl-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 36628572
N-[(3R,4R)-4-piperidin-1-yloxolan-3-yl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 56862385
2-[4-(2-Ethoxyethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
CID 56863286
4-Methyl-6-{4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-YL]piperazin-1-YL}pyrimidin-2-amine
CID 56872191
4-({4-[4-(3,3,3-Trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}carbonyl)morpholine
CID 56880472
5-[4-[2-(Methoxymethyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]pyridin-2-amine
CID 71985413
1-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-amine
CID 72935813

Frequently Asked Questions

What is the IUPAC name of 6-[2-[ethyl(methyl)amino]ethanimidoyl]-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-[ethyl(methyl)amino]ethanimidoyl]-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine (CID 143119018) is 6-[2-[ethyl(methyl)amino]ethanimidoyl]-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-[ethyl(methyl)amino]ethanimidoyl]-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-[ethyl(methyl)amino]ethanimidoyl]-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(\CN(C)CC)c1nc(N2CCNCC2)nc(Nc2ccncn2)c1NCCOCC(F)(F)F.
What is the InChIKey of 6-[2-[ethyl(methyl)amino]ethanimidoyl]-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine?
The InChIKey is NQFQETQOQFIJQE-MFKUBSTISA-N. The full InChI is InChI=1S/C21H31F3N10O/c1-3-33(2)12-15(25)17-18(28-8-11-35-13-21(22,23)24)19(30-16-4-5-27-14-29-16)32-20(31-17)34-9-6-26-7-10-34/h4-5,14,25-26,28H,3,6-13H2,1-2H3,(H,27,29,30,31,32)/b25-15+.
What are the key properties of 6-[2-[ethyl(methyl)amino]ethanimidoyl]-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine?
6-[2-[ethyl(methyl)amino]ethanimidoyl]-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 496.54 g/mol, XLogP of 1.73, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[ethyl(methyl)amino]ethanimidoyl]-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 143119018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).