1-[2-(cyclopropylmethylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one;ethane;ethylbenzene;methanol

C26H42N4O2 — CID 144592265

IUPAC1-[2-(cyclopropylmethylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one;ethane;ethylbenzene;methanol
SMILESCC.CCC(=O)N1Cc2nc(NCC3CC3)ncc2C1(C)C.CCc1ccccc1.CO
InChIInChI=1S/C15H22N4O.C8H10.C2H6.CH4O/c1-4-13(20)19-9-12-11(15(19,2)3)8-17-14(18-12)16-7-10-5-6-10;1-2-8-6-4-3-5-7-8;2*1-2/h8,10H,4-7,9H2,1-3H3,(H,16,17,18);3-7H,2H2,1H3;1-2H3;2H,1H3
InChIKeyDATQGDCIYQOEHY-UHFFFAOYSA-N
MW442.65 g/mol
LogP5.17
Rot. Bonds5

About 1-[2-(cyclopropylmethylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one;ethane;ethylbenzene;methanol

1-[2-(cyclopropylmethylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one;ethane;ethylbenzene;methanol (PubChem CID 144592265) has the molecular formula C26H42N4O2 and a molecular weight of 442.65 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one;ethane;ethylbenzene;methanol.

Molecular Properties

Compound Name1-[2-(cyclopropylmethylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one;ethane;ethylbenzene;methanol
PubChem CID144592265
Molecular FormulaC26H42N4O2
Molecular Weight442.65 g/mol
Exact Mass442.33
IUPAC Name1-[2-(cyclopropylmethylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one;ethane;ethylbenzene;methanol
SMILESCC.CCC(=O)N1Cc2nc(NCC3CC3)ncc2C1(C)C.CCc1ccccc1.CO
InChIInChI=1S/C15H22N4O.C8H10.C2H6.CH4O/c1-4-13(20)19-9-12-11(15(19,2)3)8-17-14(18-12)16-7-10-5-6-10;1-2-8-6-4-3-5-7-8;2*1-2/h8,10H,4-7,9H2,1-3H3,(H,16,17,18);3-7H,2H2,1H3;1-2H3;2H,1H3
InChIKeyDATQGDCIYQOEHY-UHFFFAOYSA-N
XLogP5.17
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.65
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one;ethane;ethylbenzene;methanol?
The IUPAC name of 1-[2-(cyclopropylmethylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one;ethane;ethylbenzene;methanol (CID 144592265) is 1-[2-(cyclopropylmethylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one;ethane;ethylbenzene;methanol.
What is the SMILES notation for 1-[2-(cyclopropylmethylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one;ethane;ethylbenzene;methanol?
The canonical SMILES for 1-[2-(cyclopropylmethylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one;ethane;ethylbenzene;methanol is CC.CCC(=O)N1Cc2nc(NCC3CC3)ncc2C1(C)C.CCc1ccccc1.CO.
What is the InChIKey of 1-[2-(cyclopropylmethylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one;ethane;ethylbenzene;methanol?
The InChIKey is DATQGDCIYQOEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O.C8H10.C2H6.CH4O/c1-4-13(20)19-9-12-11(15(19,2)3)8-17-14(18-12)16-7-10-5-6-10;1-2-8-6-4-3-5-7-8;2*1-2/h8,10H,4-7,9H2,1-3H3,(H,16,17,18);3-7H,2H2,1H3;1-2H3;2H,1H3.
What are the key properties of 1-[2-(cyclopropylmethylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one;ethane;ethylbenzene;methanol?
1-[2-(cyclopropylmethylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one;ethane;ethylbenzene;methanol has a molecular weight of 442.65 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylmethylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one;ethane;ethylbenzene;methanol is sourced from PubChem (CID 144592265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).