5-[8-[(3R)-3-ethylpiperazin-1-yl]-4-methyl-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)-5H-purin-2-yl]pyrimidin-2-amine

C22H31F3N10O — CID 163780682

IUPAC5-[8-[(3R)-3-ethylpiperazin-1-yl]-4-methyl-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)-5H-purin-2-yl]pyrimidin-2-amine
SMILESCC[C@@H]1CN(C2=NC3C(N4CCOCC4)=NC(c4cnc(N)nc4)=NC3(C)N2CC(F)(F)F)CCN1
InChIInChI=1S/C22H31F3N10O/c1-3-15-12-34(5-4-27-15)20-30-16-18(33-6-8-36-9-7-33)31-17(14-10-28-19(26)29-11-14)32-21(16,2)35(20)13-22(23,24)25/h10-11,15-16,27H,3-9,12-13H2,1-2H3,(H2,26,28,29)/t15-,16?,21?/m1/s1
InChIKeyMOIGYSNBDFULPP-IZINQKCZSA-N
MW508.55 g/mol
LogP0.55
Rot. Bonds3

About 5-[8-[(3R)-3-ethylpiperazin-1-yl]-4-methyl-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)-5H-purin-2-yl]pyrimidin-2-amine

5-[8-[(3R)-3-ethylpiperazin-1-yl]-4-methyl-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)-5H-purin-2-yl]pyrimidin-2-amine (PubChem CID 163780682) has the molecular formula C22H31F3N10O and a molecular weight of 508.55 g/mol. Its IUPAC name is 5-[8-[(3R)-3-ethylpiperazin-1-yl]-4-methyl-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)-5H-purin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[8-[(3R)-3-ethylpiperazin-1-yl]-4-methyl-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)-5H-purin-2-yl]pyrimidin-2-amine
PubChem CID163780682
Molecular FormulaC22H31F3N10O
Molecular Weight508.55 g/mol
Exact Mass508.26
IUPAC Name5-[8-[(3R)-3-ethylpiperazin-1-yl]-4-methyl-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)-5H-purin-2-yl]pyrimidin-2-amine
SMILESCC[C@@H]1CN(C2=NC3C(N4CCOCC4)=NC(c4cnc(N)nc4)=NC3(C)N2CC(F)(F)F)CCN1
InChIInChI=1S/C22H31F3N10O/c1-3-15-12-34(5-4-27-15)20-30-16-18(33-6-8-36-9-7-33)31-17(14-10-28-19(26)29-11-14)32-21(16,2)35(20)13-22(23,24)25/h10-11,15-16,27H,3-9,12-13H2,1-2H3,(H2,26,28,29)/t15-,16?,21?/m1/s1
InChIKeyMOIGYSNBDFULPP-IZINQKCZSA-N
XLogP0.55
TPSA119.86 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-[8-[(3R)-3-ethylpiperazin-1-yl]-4-methyl-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)-5H-purin-2-yl]pyrimidin-2-amine with MolForge

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Related Compounds

5-ethyl-N-(2-morpholin-4-ylbutyl)pyrimidin-2-amine
CID 72919733
5-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)pyrimidin-2-amine
CID 72935483
1-[(2S)-4-ethylmorpholin-2-yl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]methanamine
CID 95328398
(3S)-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-1-propan-2-ylpyrrolidin-3-amine
CID 95598765
5-[[2-Methyl-4-[(4-methylmorpholin-2-yl)methyl]piperazin-1-yl]methyl]pyrimidine-2,4-diamine
CID 132363955
2-Morpholino-2-(2-(trifluoromethyl)pyrimidin-5-yl)ethanamine
CID 46835573
2-(4,4-Difluoropiperidin-1-yl)-2-(2-morpholin-4-ylpyrimidin-5-yl)ethanamine
CID 58227987
2-(2-Methylmorpholin-4-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine
CID 58228035
N-[(1S)-1-(5-Fluoropyrimidin-2-yl)ethyl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 58367444
4-chloro-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 58367475
5-[8-[(3R)-3-methylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)-1,2,3,4,5,6-hexahydropurin-2-yl]pyrimidin-2-amine
CID 59333672
1-[(2S)-2-methyl-4-[1-methyl-2-[2-(methylamino)pyrimidin-5-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)-2H-purin-8-yl]piperazin-1-yl]ethanone
CID 68320699

Frequently Asked Questions

What is the IUPAC name of 5-[8-[(3R)-3-ethylpiperazin-1-yl]-4-methyl-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)-5H-purin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[8-[(3R)-3-ethylpiperazin-1-yl]-4-methyl-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)-5H-purin-2-yl]pyrimidin-2-amine (CID 163780682) is 5-[8-[(3R)-3-ethylpiperazin-1-yl]-4-methyl-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)-5H-purin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[8-[(3R)-3-ethylpiperazin-1-yl]-4-methyl-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)-5H-purin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[8-[(3R)-3-ethylpiperazin-1-yl]-4-methyl-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)-5H-purin-2-yl]pyrimidin-2-amine is CC[C@@H]1CN(C2=NC3C(N4CCOCC4)=NC(c4cnc(N)nc4)=NC3(C)N2CC(F)(F)F)CCN1.
What is the InChIKey of 5-[8-[(3R)-3-ethylpiperazin-1-yl]-4-methyl-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)-5H-purin-2-yl]pyrimidin-2-amine?
The InChIKey is MOIGYSNBDFULPP-IZINQKCZSA-N. The full InChI is InChI=1S/C22H31F3N10O/c1-3-15-12-34(5-4-27-15)20-30-16-18(33-6-8-36-9-7-33)31-17(14-10-28-19(26)29-11-14)32-21(16,2)35(20)13-22(23,24)25/h10-11,15-16,27H,3-9,12-13H2,1-2H3,(H2,26,28,29)/t15-,16?,21?/m1/s1.
What are the key properties of 5-[8-[(3R)-3-ethylpiperazin-1-yl]-4-methyl-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)-5H-purin-2-yl]pyrimidin-2-amine?
5-[8-[(3R)-3-ethylpiperazin-1-yl]-4-methyl-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)-5H-purin-2-yl]pyrimidin-2-amine has a molecular weight of 508.55 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[(3R)-3-ethylpiperazin-1-yl]-4-methyl-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)-5H-purin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 163780682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).