[3-[(5-fluoro-2-propan-2-ylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone

C23H35FN8O — CID 25155476

IUPAC[3-[(5-fluoro-2-propan-2-ylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone
SMILESCC(C)c1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2CC(C)(C)N(C)C[C@@H]2C)C3(C)C)n1
InChIInChI=1S/C23H35FN8O/c1-13(2)18-25-9-16(24)20(26-18)27-19-15-11-32(23(6,7)17(15)28-29-19)21(33)31-12-22(4,5)30(8)10-14(31)3/h9,13-14H,10-12H2,1-8H3,(H2,25,26,27,28,29)/t14-/m0/s1
InChIKeyKXTWNPILDAXGMS-AWEZNQCLSA-N
MW458.59 g/mol
LogP3.79
Rot. Bonds3

About [3-[(5-fluoro-2-propan-2-ylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone

[3-[(5-fluoro-2-propan-2-ylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone (PubChem CID 25155476) has the molecular formula C23H35FN8O and a molecular weight of 458.59 g/mol. Its IUPAC name is [3-[(5-fluoro-2-propan-2-ylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[(5-fluoro-2-propan-2-ylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone
PubChem CID25155476
Molecular FormulaC23H35FN8O
Molecular Weight458.59 g/mol
Exact Mass458.29
IUPAC Name[3-[(5-fluoro-2-propan-2-ylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone
SMILESCC(C)c1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2CC(C)(C)N(C)C[C@@H]2C)C3(C)C)n1
InChIInChI=1S/C23H35FN8O/c1-13(2)18-25-9-16(24)20(26-18)27-19-15-11-32(23(6,7)17(15)28-29-19)21(33)31-12-22(4,5)30(8)10-14(31)3/h9,13-14H,10-12H2,1-8H3,(H2,25,26,27,28,29)/t14-/m0/s1
InChIKeyKXTWNPILDAXGMS-AWEZNQCLSA-N
XLogP3.79
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-[(5-fluoro-2-propan-2-ylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(5-fluoro-2-propan-2-ylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone?
The IUPAC name of [3-[(5-fluoro-2-propan-2-ylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone (CID 25155476) is [3-[(5-fluoro-2-propan-2-ylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone.
What is the SMILES notation for [3-[(5-fluoro-2-propan-2-ylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone?
The canonical SMILES for [3-[(5-fluoro-2-propan-2-ylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone is CC(C)c1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2CC(C)(C)N(C)C[C@@H]2C)C3(C)C)n1.
What is the InChIKey of [3-[(5-fluoro-2-propan-2-ylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone?
The InChIKey is KXTWNPILDAXGMS-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H35FN8O/c1-13(2)18-25-9-16(24)20(26-18)27-19-15-11-32(23(6,7)17(15)28-29-19)21(33)31-12-22(4,5)30(8)10-14(31)3/h9,13-14H,10-12H2,1-8H3,(H2,25,26,27,28,29)/t14-/m0/s1.
What are the key properties of [3-[(5-fluoro-2-propan-2-ylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone?
[3-[(5-fluoro-2-propan-2-ylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone has a molecular weight of 458.59 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-fluoro-2-propan-2-ylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone is sourced from PubChem (CID 25155476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).