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

C24H30ClF3N8O2 — CID 66666463

IUPACN,N-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide
SMILESCC(C)(C)N(C(=O)c1ncc(-c2nc(N3CCOCC3)c3nc(Cl)n(CC(F)(F)F)c3n2)cn1)C(C)(C)C
InChIInChI=1S/C24H30ClF3N8O2/c1-22(2,3)36(23(4,5)6)20(37)17-29-11-14(12-30-17)16-32-18(34-7-9-38-10-8-34)15-19(33-16)35(21(25)31-15)13-24(26,27)28/h11-12H,7-10,13H2,1-6H3
InChIKeyGZFCQJVHWOCJNF-UHFFFAOYSA-N
MW555.01 g/mol
LogP4.37
Rot. Bonds4

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

N,N-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide (PubChem CID 66666463) has the molecular formula C24H30ClF3N8O2 and a molecular weight of 555.01 g/mol. Its IUPAC name is N,N-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN,N-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide
PubChem CID66666463
Molecular FormulaC24H30ClF3N8O2
Molecular Weight555.01 g/mol
Exact Mass554.21
IUPAC NameN,N-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide
SMILESCC(C)(C)N(C(=O)c1ncc(-c2nc(N3CCOCC3)c3nc(Cl)n(CC(F)(F)F)c3n2)cn1)C(C)(C)C
InChIInChI=1S/C24H30ClF3N8O2/c1-22(2,3)36(23(4,5)6)20(37)17-29-11-14(12-30-17)16-32-18(34-7-9-38-10-8-34)15-19(33-16)35(21(25)31-15)13-24(26,27)28/h11-12H,7-10,13H2,1-6H3
InChIKeyGZFCQJVHWOCJNF-UHFFFAOYSA-N
XLogP4.37
TPSA102.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.01
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze N,N-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide
CID 89145542
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
[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
carboxy hydrogen carbonate;5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
CID 89145543
N,4-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
CID 87096885
carbonic acid;N,N-ditert-butyl-5-[9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidine-2-carboxamide
CID 66666591
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
(2S)-2-amino-1-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]propan-1-one
CID 143975480
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
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
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
1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone;sulfuric acid
CID 54756168

Frequently Asked Questions

What is the IUPAC name of N,N-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide?
The IUPAC name of N,N-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide (CID 66666463) is N,N-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide.
What is the SMILES notation for N,N-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide?
The canonical SMILES for N,N-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide is CC(C)(C)N(C(=O)c1ncc(-c2nc(N3CCOCC3)c3nc(Cl)n(CC(F)(F)F)c3n2)cn1)C(C)(C)C.
What is the InChIKey of N,N-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide?
The InChIKey is GZFCQJVHWOCJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClF3N8O2/c1-22(2,3)36(23(4,5)6)20(37)17-29-11-14(12-30-17)16-32-18(34-7-9-38-10-8-34)15-19(33-16)35(21(25)31-15)13-24(26,27)28/h11-12H,7-10,13H2,1-6H3.
What are the key properties of N,N-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide?
N,N-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide has a molecular weight of 555.01 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide is sourced from PubChem (CID 66666463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).