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

C22H34N6O3 — CID 57499960

IUPAC2-(4-acetylpiperazin-1-yl)-4-[2-(ethoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCCOCC1CCCN1c1nc(N2CCN(C(C)=O)CC2)nc2c1CN(C(C)C)C2=O
InChIInChI=1S/C22H34N6O3/c1-5-31-14-17-7-6-8-27(17)20-18-13-28(15(2)3)21(30)19(18)23-22(24-20)26-11-9-25(10-12-26)16(4)29/h15,17H,5-14H2,1-4H3
InChIKeyHFMAFKRIUNPSFQ-UHFFFAOYSA-N
MW430.55 g/mol
LogP1.51
Rot. Bonds6

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

2-(4-acetylpiperazin-1-yl)-4-[2-(ethoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 57499960) has the molecular formula C22H34N6O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-4-[2-(ethoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-4-[2-(ethoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID57499960
Molecular FormulaC22H34N6O3
Molecular Weight430.55 g/mol
Exact Mass430.27
IUPAC Name2-(4-acetylpiperazin-1-yl)-4-[2-(ethoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCCOCC1CCCN1c1nc(N2CCN(C(C)=O)CC2)nc2c1CN(C(C)C)C2=O
InChIInChI=1S/C22H34N6O3/c1-5-31-14-17-7-6-8-27(17)20-18-13-28(15(2)3)21(30)19(18)23-22(24-20)26-11-9-25(10-12-26)16(4)29/h15,17H,5-14H2,1-4H3
InChIKeyHFMAFKRIUNPSFQ-UHFFFAOYSA-N
XLogP1.51
TPSA82.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-[2-(ethoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-[2-(ethoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 57499960) is 2-(4-acetylpiperazin-1-yl)-4-[2-(ethoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-4-[2-(ethoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-4-[2-(ethoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is CCOCC1CCCN1c1nc(N2CCN(C(C)=O)CC2)nc2c1CN(C(C)C)C2=O.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-4-[2-(ethoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is HFMAFKRIUNPSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O3/c1-5-31-14-17-7-6-8-27(17)20-18-13-28(15(2)3)21(30)19(18)23-22(24-20)26-11-9-25(10-12-26)16(4)29/h15,17H,5-14H2,1-4H3.
What are the key properties of 2-(4-acetylpiperazin-1-yl)-4-[2-(ethoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
2-(4-acetylpiperazin-1-yl)-4-[2-(ethoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 430.55 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-4-[2-(ethoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 57499960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).