[(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

C23H28FN7O2 — CID 59474232

IUPAC[(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCc1ncnc(Nc2n[nH]c3c2CN(C(=O)O[C@H](CN(C)C)c2ccccc2)C3(C)C)c1F
InChIInChI=1S/C23H28FN7O2/c1-14-18(24)21(26-13-25-14)27-20-16-11-31(23(2,3)19(16)28-29-20)22(32)33-17(12-30(4)5)15-9-7-6-8-10-15/h6-10,13,17H,11-12H2,1-5H3,(H2,25,26,27,28,29)/t17-/m1/s1
InChIKeyISFDTOJRUMCZKX-QGZVFWFLSA-N
MW453.52 g/mol
LogP3.88
Rot. Bonds6

About [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

[(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 59474232) has the molecular formula C23H28FN7O2 and a molecular weight of 453.52 g/mol. Its IUPAC name is [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
PubChem CID59474232
Molecular FormulaC23H28FN7O2
Molecular Weight453.52 g/mol
Exact Mass453.23
IUPAC Name[(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCc1ncnc(Nc2n[nH]c3c2CN(C(=O)O[C@H](CN(C)C)c2ccccc2)C3(C)C)c1F
InChIInChI=1S/C23H28FN7O2/c1-14-18(24)21(26-13-25-14)27-20-16-11-31(23(2,3)19(16)28-29-20)22(32)33-17(12-30(4)5)15-9-7-6-8-10-15/h6-10,13,17H,11-12H2,1-5H3,(H2,25,26,27,28,29)/t17-/m1/s1
InChIKeyISFDTOJRUMCZKX-QGZVFWFLSA-N
XLogP3.88
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The IUPAC name of [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (CID 59474232) is [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.
What is the SMILES notation for [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The canonical SMILES for [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is Cc1ncnc(Nc2n[nH]c3c2CN(C(=O)O[C@H](CN(C)C)c2ccccc2)C3(C)C)c1F.
What is the InChIKey of [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The InChIKey is ISFDTOJRUMCZKX-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H28FN7O2/c1-14-18(24)21(26-13-25-14)27-20-16-11-31(23(2,3)19(16)28-29-20)22(32)33-17(12-30(4)5)15-9-7-6-8-10-15/h6-10,13,17H,11-12H2,1-5H3,(H2,25,26,27,28,29)/t17-/m1/s1.
What are the key properties of [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
[(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 453.52 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 59474232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).