[3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(2-methoxyethyl)-2,5-dimethylpiperazin-1-yl]methanone

C23H35FN8O3 — CID 25154945

IUPAC[3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(2-methoxyethyl)-2,5-dimethylpiperazin-1-yl]methanone
SMILESCCOc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CCOC)C[C@@H]2C)C3(C)C)n1
InChIInChI=1S/C23H35FN8O3/c1-7-35-21-25-10-17(24)20(27-21)26-19-16-13-32(23(4,5)18(16)28-29-19)22(33)31-12-14(2)30(8-9-34-6)11-15(31)3/h10,14-15H,7-9,11-13H2,1-6H3,(H2,25,26,27,28,29)/t14-,15+/m1/s1
InChIKeyVRDBJWJUZBNNGQ-CABCVRRESA-N
MW490.58 g/mol
LogP2.69
Rot. Bonds7

About [3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(2-methoxyethyl)-2,5-dimethylpiperazin-1-yl]methanone

[3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(2-methoxyethyl)-2,5-dimethylpiperazin-1-yl]methanone (PubChem CID 25154945) has the molecular formula C23H35FN8O3 and a molecular weight of 490.58 g/mol. Its IUPAC name is [3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(2-methoxyethyl)-2,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(2-methoxyethyl)-2,5-dimethylpiperazin-1-yl]methanone
PubChem CID25154945
Molecular FormulaC23H35FN8O3
Molecular Weight490.58 g/mol
Exact Mass490.28
IUPAC Name[3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(2-methoxyethyl)-2,5-dimethylpiperazin-1-yl]methanone
SMILESCCOc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CCOC)C[C@@H]2C)C3(C)C)n1
InChIInChI=1S/C23H35FN8O3/c1-7-35-21-25-10-17(24)20(27-21)26-19-16-13-32(23(4,5)18(16)28-29-19)22(33)31-12-14(2)30(8-9-34-6)11-15(31)3/h10,14-15H,7-9,11-13H2,1-6H3,(H2,25,26,27,28,29)/t14-,15+/m1/s1
InChIKeyVRDBJWJUZBNNGQ-CABCVRRESA-N
XLogP2.69
TPSA111.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(2-methoxyethyl)-2,5-dimethylpiperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(2-methoxyethyl)-2,5-dimethylpiperazin-1-yl]methanone?
The IUPAC name of [3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(2-methoxyethyl)-2,5-dimethylpiperazin-1-yl]methanone (CID 25154945) is [3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(2-methoxyethyl)-2,5-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for [3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(2-methoxyethyl)-2,5-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for [3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(2-methoxyethyl)-2,5-dimethylpiperazin-1-yl]methanone is CCOc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CCOC)C[C@@H]2C)C3(C)C)n1.
What is the InChIKey of [3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(2-methoxyethyl)-2,5-dimethylpiperazin-1-yl]methanone?
The InChIKey is VRDBJWJUZBNNGQ-CABCVRRESA-N. The full InChI is InChI=1S/C23H35FN8O3/c1-7-35-21-25-10-17(24)20(27-21)26-19-16-13-32(23(4,5)18(16)28-29-19)22(33)31-12-14(2)30(8-9-34-6)11-15(31)3/h10,14-15H,7-9,11-13H2,1-6H3,(H2,25,26,27,28,29)/t14-,15+/m1/s1.
What are the key properties of [3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(2-methoxyethyl)-2,5-dimethylpiperazin-1-yl]methanone?
[3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(2-methoxyethyl)-2,5-dimethylpiperazin-1-yl]methanone has a molecular weight of 490.58 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(2-methoxyethyl)-2,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 25154945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).