1-[(2S)-2-methyl-4-[2-[2-(methylamino)pyrimidin-5-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]ethanone

C23H29F3N10O2 — CID 45376369

IUPAC1-[(2S)-2-methyl-4-[2-[2-(methylamino)pyrimidin-5-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]ethanone
SMILESCNc1ncc(-c2nc(N3CCOCC3)c3nc(N4CCN(C(C)=O)[C@@H](C)C4)n(CC(F)(F)F)c3n2)cn1
InChIInChI=1S/C23H29F3N10O2/c1-14-12-34(4-5-35(14)15(2)37)22-30-17-19(33-6-8-38-9-7-33)31-18(16-10-28-21(27-3)29-11-16)32-20(17)36(22)13-23(24,25)26/h10-11,14H,4-9,12-13H2,1-3H3,(H,27,28,29)/t14-/m0/s1
InChIKeyIZDYYCLYTQYTHQ-AWEZNQCLSA-N
MW534.55 g/mol
LogP1.78
Rot. Bonds5

About 1-[(2S)-2-methyl-4-[2-[2-(methylamino)pyrimidin-5-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]ethanone

1-[(2S)-2-methyl-4-[2-[2-(methylamino)pyrimidin-5-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]ethanone (PubChem CID 45376369) has the molecular formula C23H29F3N10O2 and a molecular weight of 534.55 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-4-[2-[2-(methylamino)pyrimidin-5-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-methyl-4-[2-[2-(methylamino)pyrimidin-5-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]ethanone
PubChem CID45376369
Molecular FormulaC23H29F3N10O2
Molecular Weight534.55 g/mol
Exact Mass534.24
IUPAC Name1-[(2S)-2-methyl-4-[2-[2-(methylamino)pyrimidin-5-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]ethanone
SMILESCNc1ncc(-c2nc(N3CCOCC3)c3nc(N4CCN(C(C)=O)[C@@H](C)C4)n(CC(F)(F)F)c3n2)cn1
InChIInChI=1S/C23H29F3N10O2/c1-14-12-34(4-5-35(14)15(2)37)22-30-17-19(33-6-8-38-9-7-33)31-18(16-10-28-21(27-3)29-11-16)32-20(17)36(22)13-23(24,25)26/h10-11,14H,4-9,12-13H2,1-3H3,(H,27,28,29)/t14-/m0/s1
InChIKeyIZDYYCLYTQYTHQ-AWEZNQCLSA-N
XLogP1.78
TPSA117.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.55
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-4-[2-[2-(methylamino)pyrimidin-5-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-methyl-4-[2-[2-(methylamino)pyrimidin-5-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]ethanone (CID 45376369) is 1-[(2S)-2-methyl-4-[2-[2-(methylamino)pyrimidin-5-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-methyl-4-[2-[2-(methylamino)pyrimidin-5-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-methyl-4-[2-[2-(methylamino)pyrimidin-5-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]ethanone is CNc1ncc(-c2nc(N3CCOCC3)c3nc(N4CCN(C(C)=O)[C@@H](C)C4)n(CC(F)(F)F)c3n2)cn1.
What is the InChIKey of 1-[(2S)-2-methyl-4-[2-[2-(methylamino)pyrimidin-5-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]ethanone?
The InChIKey is IZDYYCLYTQYTHQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H29F3N10O2/c1-14-12-34(4-5-35(14)15(2)37)22-30-17-19(33-6-8-38-9-7-33)31-18(16-10-28-21(27-3)29-11-16)32-20(17)36(22)13-23(24,25)26/h10-11,14H,4-9,12-13H2,1-3H3,(H,27,28,29)/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-methyl-4-[2-[2-(methylamino)pyrimidin-5-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]ethanone?
1-[(2S)-2-methyl-4-[2-[2-(methylamino)pyrimidin-5-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]ethanone has a molecular weight of 534.55 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methyl-4-[2-[2-(methylamino)pyrimidin-5-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 45376369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).