[(2S,5R)-2,5-diethyl-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

C28H43FN8O2 — CID 68610285

IUPAC[(2S,5R)-2,5-diethyl-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](CC)N(CC4CCOCC4)C[C@@H]2CC)C3(C)C)n1
InChIInChI=1S/C28H43FN8O2/c1-6-19-16-36(20(7-2)15-35(19)14-18-9-11-39-12-10-18)27(38)37-17-21-24(28(37,4)5)33-34-25(21)32-26-22(29)13-30-23(8-3)31-26/h13,18-20H,6-12,14-17H2,1-5H3,(H2,30,31,32,33,34)/t19-,20+/m1/s1
InChIKeyLFDDHBDPPVTHHP-UXHICEINSA-N
MW542.70 g/mol
LogP4.42
Rot. Bonds7

About [(2S,5R)-2,5-diethyl-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-diethyl-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 68610285) has the molecular formula C28H43FN8O2 and a molecular weight of 542.70 g/mol. Its IUPAC name is [(2S,5R)-2,5-diethyl-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-diethyl-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 CID68610285
Molecular FormulaC28H43FN8O2
Molecular Weight542.70 g/mol
Exact Mass542.35
IUPAC Name[(2S,5R)-2,5-diethyl-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](CC)N(CC4CCOCC4)C[C@@H]2CC)C3(C)C)n1
InChIInChI=1S/C28H43FN8O2/c1-6-19-16-36(20(7-2)15-35(19)14-18-9-11-39-12-10-18)27(38)37-17-21-24(28(37,4)5)33-34-25(21)32-26-22(29)13-30-23(8-3)31-26/h13,18-20H,6-12,14-17H2,1-5H3,(H2,30,31,32,33,34)/t19-,20+/m1/s1
InChIKeyLFDDHBDPPVTHHP-UXHICEINSA-N
XLogP4.42
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.70
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2S,5R)-2,5-diethyl-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-diethyl-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-diethyl-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 68610285) is [(2S,5R)-2,5-diethyl-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-diethyl-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-diethyl-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](CC)N(CC4CCOCC4)C[C@@H]2CC)C3(C)C)n1.
What is the InChIKey of [(2S,5R)-2,5-diethyl-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 LFDDHBDPPVTHHP-UXHICEINSA-N. The full InChI is InChI=1S/C28H43FN8O2/c1-6-19-16-36(20(7-2)15-35(19)14-18-9-11-39-12-10-18)27(38)37-17-21-24(28(37,4)5)33-34-25(21)32-26-22(29)13-30-23(8-3)31-26/h13,18-20H,6-12,14-17H2,1-5H3,(H2,30,31,32,33,34)/t19-,20+/m1/s1.
What are the key properties of [(2S,5R)-2,5-diethyl-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-diethyl-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 542.70 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2,5-diethyl-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 68610285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).