2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propan-2-yloxyphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one

C26H36N6O3 — CID 57480956

IUPAC2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propan-2-yloxyphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc(NC(C)c3ccc(OC(C)C)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIInChI=1S/C26H36N6O3/c1-16(2)32-15-22-23(25(32)34)28-26(31-13-11-30(12-14-31)19(6)33)29-24(22)27-18(5)20-7-9-21(10-8-20)35-17(3)4/h7-10,16-18H,11-15H2,1-6H3,(H,27,28,29)
InChIKeyGKHBMURGPVECCR-UHFFFAOYSA-N
MW480.61 g/mol
LogP3.47
Rot. Bonds7

About 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propan-2-yloxyphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one

2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propan-2-yloxyphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 57480956) has the molecular formula C26H36N6O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propan-2-yloxyphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propan-2-yloxyphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID57480956
Molecular FormulaC26H36N6O3
Molecular Weight480.61 g/mol
Exact Mass480.28
IUPAC Name2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propan-2-yloxyphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc(NC(C)c3ccc(OC(C)C)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIInChI=1S/C26H36N6O3/c1-16(2)32-15-22-23(25(32)34)28-26(31-13-11-30(12-14-31)19(6)33)29-24(22)27-18(5)20-7-9-21(10-8-20)35-17(3)4/h7-10,16-18H,11-15H2,1-6H3,(H,27,28,29)
InChIKeyGKHBMURGPVECCR-UHFFFAOYSA-N
XLogP3.47
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propan-2-yloxyphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propan-2-yloxyphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propan-2-yloxyphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 57480956) is 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propan-2-yloxyphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propan-2-yloxyphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propan-2-yloxyphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one is CC(=O)N1CCN(c2nc(NC(C)c3ccc(OC(C)C)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propan-2-yloxyphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is GKHBMURGPVECCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O3/c1-16(2)32-15-22-23(25(32)34)28-26(31-13-11-30(12-14-31)19(6)33)29-24(22)27-18(5)20-7-9-21(10-8-20)35-17(3)4/h7-10,16-18H,11-15H2,1-6H3,(H,27,28,29).
What are the key properties of 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propan-2-yloxyphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propan-2-yloxyphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 480.61 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[1-(4-propan-2-yloxyphenyl)ethylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 57480956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).