N,4-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine

C23H30ClF3N8O — CID 87096885

IUPACN,4-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
SMILESCC(C)(C)Nc1ncc(-c2nc(N3CCOCC3)c3nc(Cl)n(CC(F)(F)F)c3n2)c(C(C)(C)C)n1
InChIInChI=1S/C23H30ClF3N8O/c1-21(2,3)15-13(11-28-20(30-15)33-22(4,5)6)16-31-17(34-7-9-36-10-8-34)14-18(32-16)35(19(24)29-14)12-23(25,26)27/h11H,7-10,12H2,1-6H3,(H,28,30,33)
InChIKeyZTGHSAXDXQJKMU-UHFFFAOYSA-N
MW527.00 g/mol
LogP4.84
Rot. Bonds4

About N,4-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine

N,4-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (PubChem CID 87096885) has the molecular formula C23H30ClF3N8O and a molecular weight of 527.00 g/mol. Its IUPAC name is N,4-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN,4-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
PubChem CID87096885
Molecular FormulaC23H30ClF3N8O
Molecular Weight527.00 g/mol
Exact Mass526.22
IUPAC NameN,4-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
SMILESCC(C)(C)Nc1ncc(-c2nc(N3CCOCC3)c3nc(Cl)n(CC(F)(F)F)c3n2)c(C(C)(C)C)n1
InChIInChI=1S/C23H30ClF3N8O/c1-21(2,3)15-13(11-28-20(30-15)33-22(4,5)6)16-31-17(34-7-9-36-10-8-34)14-18(32-16)35(19(24)29-14)12-23(25,26)27/h11H,7-10,12H2,1-6H3,(H,28,30,33)
InChIKeyZTGHSAXDXQJKMU-UHFFFAOYSA-N
XLogP4.84
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.00
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N,N-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide
CID 66666463
5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide
CID 89145542
[1-[5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]-2,2-dimethylpropyl]carbamic acid
CID 66658527
tert-butyl-[[5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]methyl]carbamic acid
CID 66658528
N,4-ditert-butyl-5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine
CID 87096831
carboxy hydrogen carbonate;5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
CID 89145543
4-[8-chloro-9-(cyclopropylmethyl)-2-(4-methylpyrimidin-5-yl)purin-6-yl]morpholine
CID 141266183
methanesulfonic acid;N-methyl-5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
CID 87093574
tert-butyl N-[5-[8-ethyl-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]-N-methylcarbamate
CID 162558843
5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;methanesulfonic acid
CID 87093559
[2-amino-5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-4-yl]iodanium
CID 163486817
tert-butyl N-[5-[6-morpholin-4-yl-8-piperazin-1-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate;5-[6-morpholin-4-yl-8-piperazin-1-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
CID 157281892

Frequently Asked Questions

What is the IUPAC name of N,4-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
The IUPAC name of N,4-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (CID 87096885) is N,4-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for N,4-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
The canonical SMILES for N,4-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine is CC(C)(C)Nc1ncc(-c2nc(N3CCOCC3)c3nc(Cl)n(CC(F)(F)F)c3n2)c(C(C)(C)C)n1.
What is the InChIKey of N,4-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
The InChIKey is ZTGHSAXDXQJKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClF3N8O/c1-21(2,3)15-13(11-28-20(30-15)33-22(4,5)6)16-31-17(34-7-9-36-10-8-34)14-18(32-16)35(19(24)29-14)12-23(25,26)27/h11H,7-10,12H2,1-6H3,(H,28,30,33).
What are the key properties of N,4-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
N,4-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine has a molecular weight of 527.00 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 87096885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).