[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[1-(5-fluoro-2-methylpyrimidin-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazol-5-yl]methanone

C25H36FN7O2 — CID 151677162

IUPAC[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[1-(5-fluoro-2-methylpyrimidin-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazol-5-yl]methanone
SMILESCc1ncc(F)c(-n2ncc3c2C(C)(C)N(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3)n1
InChIInChI=1S/C25H36FN7O2/c1-16-13-31(17(2)12-30(16)14-19-6-8-35-9-7-19)24(34)32-15-20-10-28-33(22(20)25(32,4)5)23-21(26)11-27-18(3)29-23/h10-11,16-17,19H,6-9,12-15H2,1-5H3/t16-,17+/m1/s1
InChIKeyQZTMXSYXXCSFNA-SJORKVTESA-N
MW485.61 g/mol
LogP3.10
Rot. Bonds3

About [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[1-(5-fluoro-2-methylpyrimidin-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazol-5-yl]methanone

[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[1-(5-fluoro-2-methylpyrimidin-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazol-5-yl]methanone (PubChem CID 151677162) has the molecular formula C25H36FN7O2 and a molecular weight of 485.61 g/mol. Its IUPAC name is [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[1-(5-fluoro-2-methylpyrimidin-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[1-(5-fluoro-2-methylpyrimidin-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazol-5-yl]methanone
PubChem CID151677162
Molecular FormulaC25H36FN7O2
Molecular Weight485.61 g/mol
Exact Mass485.29
IUPAC Name[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[1-(5-fluoro-2-methylpyrimidin-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazol-5-yl]methanone
SMILESCc1ncc(F)c(-n2ncc3c2C(C)(C)N(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3)n1
InChIInChI=1S/C25H36FN7O2/c1-16-13-31(17(2)12-30(16)14-19-6-8-35-9-7-19)24(34)32-15-20-10-28-33(22(20)25(32,4)5)23-21(26)11-27-18(3)29-23/h10-11,16-17,19H,6-9,12-15H2,1-5H3/t16-,17+/m1/s1
InChIKeyQZTMXSYXXCSFNA-SJORKVTESA-N
XLogP3.10
TPSA79.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[1-(5-fluoro-2-methylpyrimidin-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[1-(5-fluoro-2-methylpyrimidin-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazol-5-yl]methanone?
The IUPAC name of [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[1-(5-fluoro-2-methylpyrimidin-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazol-5-yl]methanone (CID 151677162) is [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[1-(5-fluoro-2-methylpyrimidin-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazol-5-yl]methanone.
What is the SMILES notation for [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[1-(5-fluoro-2-methylpyrimidin-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazol-5-yl]methanone?
The canonical SMILES for [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[1-(5-fluoro-2-methylpyrimidin-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazol-5-yl]methanone is Cc1ncc(F)c(-n2ncc3c2C(C)(C)N(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3)n1.
What is the InChIKey of [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[1-(5-fluoro-2-methylpyrimidin-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazol-5-yl]methanone?
The InChIKey is QZTMXSYXXCSFNA-SJORKVTESA-N. The full InChI is InChI=1S/C25H36FN7O2/c1-16-13-31(17(2)12-30(16)14-19-6-8-35-9-7-19)24(34)32-15-20-10-28-33(22(20)25(32,4)5)23-21(26)11-27-18(3)29-23/h10-11,16-17,19H,6-9,12-15H2,1-5H3/t16-,17+/m1/s1.
What are the key properties of [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[1-(5-fluoro-2-methylpyrimidin-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazol-5-yl]methanone?
[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[1-(5-fluoro-2-methylpyrimidin-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazol-5-yl]methanone has a molecular weight of 485.61 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[1-(5-fluoro-2-methylpyrimidin-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazol-5-yl]methanone is sourced from PubChem (CID 151677162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).