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

C24H37FN8O2 — CID 25155747

IUPAC[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazin-1-yl]methanone
SMILESCCc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CCCOC)C[C@@H]2C)C3(C)C)n1
InChIInChI=1S/C24H37FN8O2/c1-7-19-26-11-18(25)22(27-19)28-21-17-14-33(24(4,5)20(17)29-30-21)23(34)32-13-15(2)31(12-16(32)3)9-8-10-35-6/h11,15-16H,7-10,12-14H2,1-6H3,(H2,26,27,28,29,30)/t15-,16+/m1/s1
InChIKeyINVLFTRLOIZJTP-CVEARBPZSA-N
MW488.61 g/mol
LogP3.25
Rot. Bonds7

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

[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazin-1-yl]methanone (PubChem CID 25155747) has the molecular formula C24H37FN8O2 and a molecular weight of 488.61 g/mol. Its IUPAC name is [3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazin-1-yl]methanone
PubChem CID25155747
Molecular FormulaC24H37FN8O2
Molecular Weight488.61 g/mol
Exact Mass488.30
IUPAC Name[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazin-1-yl]methanone
SMILESCCc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CCCOC)C[C@@H]2C)C3(C)C)n1
InChIInChI=1S/C24H37FN8O2/c1-7-19-26-11-18(25)22(27-19)28-21-17-14-33(24(4,5)20(17)29-30-21)23(34)32-13-15(2)31(12-16(32)3)9-8-10-35-6/h11,15-16H,7-10,12-14H2,1-6H3,(H2,26,27,28,29,30)/t15-,16+/m1/s1
InChIKeyINVLFTRLOIZJTP-CVEARBPZSA-N
XLogP3.25
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazin-1-yl]methanone?
The IUPAC name of [3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazin-1-yl]methanone (CID 25155747) is [3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for [3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for [3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazin-1-yl]methanone is CCc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CCCOC)C[C@@H]2C)C3(C)C)n1.
What is the InChIKey of [3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazin-1-yl]methanone?
The InChIKey is INVLFTRLOIZJTP-CVEARBPZSA-N. The full InChI is InChI=1S/C24H37FN8O2/c1-7-19-26-11-18(25)22(27-19)28-21-17-14-33(24(4,5)20(17)29-30-21)23(34)32-13-15(2)31(12-16(32)3)9-8-10-35-6/h11,15-16H,7-10,12-14H2,1-6H3,(H2,26,27,28,29,30)/t15-,16+/m1/s1.
What are the key properties of [3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazin-1-yl]methanone?
[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazin-1-yl]methanone has a molecular weight of 488.61 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 25155747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).