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

C26H39FN8O2 — CID 25155219

IUPAC[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
SMILESCCc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)n1
InChIInChI=1S/C26H39FN8O2/c1-6-21-28-11-20(27)24(29-21)30-23-19-15-35(26(4,5)22(19)31-32-23)25(36)34-13-16(2)33(12-17(34)3)14-18-7-9-37-10-8-18/h11,16-18H,6-10,12-15H2,1-5H3,(H2,28,29,30,31,32)/t16-,17+/m1/s1
InChIKeyZRMGFEMLQXBANU-SJORKVTESA-N
MW514.65 g/mol
LogP3.64
Rot. Bonds5

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

[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone (PubChem CID 25155219) has the molecular formula C26H39FN8O2 and a molecular weight of 514.65 g/mol. Its IUPAC name is [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
PubChem CID25155219
Molecular FormulaC26H39FN8O2
Molecular Weight514.65 g/mol
Exact Mass514.32
IUPAC Name[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
SMILESCCc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)n1
InChIInChI=1S/C26H39FN8O2/c1-6-21-28-11-20(27)24(29-21)30-23-19-15-35(26(4,5)22(19)31-32-23)25(36)34-13-16(2)33(12-17(34)3)14-18-7-9-37-10-8-18/h11,16-18H,6-10,12-15H2,1-5H3,(H2,28,29,30,31,32)/t16-,17+/m1/s1
InChIKeyZRMGFEMLQXBANU-SJORKVTESA-N
XLogP3.64
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[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]-[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone?
The IUPAC name of [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone (CID 25155219) is [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[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]-[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone?
The canonical SMILES for [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone is CCc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)n1.
What is the InChIKey of [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone?
The InChIKey is ZRMGFEMLQXBANU-SJORKVTESA-N. The full InChI is InChI=1S/C26H39FN8O2/c1-6-21-28-11-20(27)24(29-21)30-23-19-15-35(26(4,5)22(19)31-32-23)25(36)34-13-16(2)33(12-17(34)3)14-18-7-9-37-10-8-18/h11,16-18H,6-10,12-15H2,1-5H3,(H2,28,29,30,31,32)/t16-,17+/m1/s1.
What are the key properties of [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone?
[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone has a molecular weight of 514.65 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 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]-[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone is sourced from PubChem (CID 25155219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).