N-ethyl-2-[4-[[2-(2-methylpiperidin-1-yl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide

C22H28N6O2 — CID 166988982

IUPACN-ethyl-2-[4-[[2-(2-methylpiperidin-1-yl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCCNC(=O)Cc1ccc(Nc2nc(N3CCCCC3C)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C22H28N6O2/c1-3-23-18(29)12-15-7-9-16(10-8-15)25-20-19-17(13-24-21(19)30)26-22(27-20)28-11-5-4-6-14(28)2/h7-10,14H,3-6,11-13H2,1-2H3,(H,23,29)(H,24,30)(H,25,26,27)
InChIKeyKOBBJSVHCIHGAP-UHFFFAOYSA-N
MW408.51 g/mol
LogP2.52
Rot. Bonds6

About N-ethyl-2-[4-[[2-(2-methylpiperidin-1-yl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide

N-ethyl-2-[4-[[2-(2-methylpiperidin-1-yl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 166988982) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is N-ethyl-2-[4-[[2-(2-methylpiperidin-1-yl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[4-[[2-(2-methylpiperidin-1-yl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID166988982
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC NameN-ethyl-2-[4-[[2-(2-methylpiperidin-1-yl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCCNC(=O)Cc1ccc(Nc2nc(N3CCCCC3C)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C22H28N6O2/c1-3-23-18(29)12-15-7-9-16(10-8-15)25-20-19-17(13-24-21(19)30)26-22(27-20)28-11-5-4-6-14(28)2/h7-10,14H,3-6,11-13H2,1-2H3,(H,23,29)(H,24,30)(H,25,26,27)
InChIKeyKOBBJSVHCIHGAP-UHFFFAOYSA-N
XLogP2.52
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-[[2-(2-methylpiperidin-1-yl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-ethyl-2-[4-[[2-(2-methylpiperidin-1-yl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide (CID 166988982) is N-ethyl-2-[4-[[2-(2-methylpiperidin-1-yl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-ethyl-2-[4-[[2-(2-methylpiperidin-1-yl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-ethyl-2-[4-[[2-(2-methylpiperidin-1-yl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide is CCNC(=O)Cc1ccc(Nc2nc(N3CCCCC3C)nc3c2C(=O)NC3)cc1.
What is the InChIKey of N-ethyl-2-[4-[[2-(2-methylpiperidin-1-yl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is KOBBJSVHCIHGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-3-23-18(29)12-15-7-9-16(10-8-15)25-20-19-17(13-24-21(19)30)26-22(27-20)28-11-5-4-6-14(28)2/h7-10,14H,3-6,11-13H2,1-2H3,(H,23,29)(H,24,30)(H,25,26,27).
What are the key properties of N-ethyl-2-[4-[[2-(2-methylpiperidin-1-yl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide?
N-ethyl-2-[4-[[2-(2-methylpiperidin-1-yl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 408.51 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[4-[[2-(2-methylpiperidin-1-yl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 166988982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).