[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrol-5-yl]methanone

C26H38FN7O2 — CID 158446301

IUPAC[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCc1ncc(F)c(NC2=NCC3=C2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)n1
InChIInChI=1S/C26H38FN7O2/c1-16-13-33(17(2)12-32(16)14-19-6-8-36-9-7-19)25(35)34-15-20-21(26(34,4)5)10-29-23(20)31-24-22(27)11-28-18(3)30-24/h11,16-17,19H,6-10,12-15H2,1-5H3,(H,28,29,30,31)/t16-,17+/m1/s1
InChIKeyMEJOJPRBTQHRBK-SJORKVTESA-N
MW499.64 g/mol
LogP3.08
Rot. Bonds3

About [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrol-5-yl]methanone

[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 158446301) has the molecular formula C26H38FN7O2 and a molecular weight of 499.64 g/mol. Its IUPAC name is [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrol-5-yl]methanone
PubChem CID158446301
Molecular FormulaC26H38FN7O2
Molecular Weight499.64 g/mol
Exact Mass499.31
IUPAC Name[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCc1ncc(F)c(NC2=NCC3=C2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)n1
InChIInChI=1S/C26H38FN7O2/c1-16-13-33(17(2)12-32(16)14-19-6-8-36-9-7-19)25(35)34-15-20-21(26(34,4)5)10-29-23(20)31-24-22(27)11-28-18(3)30-24/h11,16-17,19H,6-10,12-15H2,1-5H3,(H,28,29,30,31)/t16-,17+/m1/s1
InChIKeyMEJOJPRBTQHRBK-SJORKVTESA-N
XLogP3.08
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrol-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-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The IUPAC name of [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 158446301) is [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrol-5-yl]methanone.
What is the SMILES notation for [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The canonical SMILES for [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrol-5-yl]methanone is Cc1ncc(F)c(NC2=NCC3=C2CN(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-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The InChIKey is MEJOJPRBTQHRBK-SJORKVTESA-N. The full InChI is InChI=1S/C26H38FN7O2/c1-16-13-33(17(2)12-32(16)14-19-6-8-36-9-7-19)25(35)34-15-20-21(26(34,4)5)10-29-23(20)31-24-22(27)11-28-18(3)30-24/h11,16-17,19H,6-10,12-15H2,1-5H3,(H,28,29,30,31)/t16-,17+/m1/s1.
What are the key properties of [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrol-5-yl]methanone has a molecular weight of 499.64 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 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-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 158446301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).