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

C21H32N6O3 — CID 57499979

IUPAC2-(4-acetylpiperazin-1-yl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCOC[C@H]1CCCN1c1nc(N2CCN(C(C)=O)CC2)nc2c1CN(C(C)C)C2=O
InChIInChI=1S/C21H32N6O3/c1-14(2)27-12-17-18(20(27)29)22-21(25-10-8-24(9-11-25)15(3)28)23-19(17)26-7-5-6-16(26)13-30-4/h14,16H,5-13H2,1-4H3/t16-/m1/s1
InChIKeyQTKJSXHOJCKDOP-MRXNPFEDSA-N
MW416.53 g/mol
LogP1.12
Rot. Bonds5

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

2-(4-acetylpiperazin-1-yl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 57499979) has the molecular formula C21H32N6O3 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID57499979
Molecular FormulaC21H32N6O3
Molecular Weight416.53 g/mol
Exact Mass416.25
IUPAC Name2-(4-acetylpiperazin-1-yl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCOC[C@H]1CCCN1c1nc(N2CCN(C(C)=O)CC2)nc2c1CN(C(C)C)C2=O
InChIInChI=1S/C21H32N6O3/c1-14(2)27-12-17-18(20(27)29)22-21(25-10-8-24(9-11-25)15(3)28)23-19(17)26-7-5-6-16(26)13-30-4/h14,16H,5-13H2,1-4H3/t16-/m1/s1
InChIKeyQTKJSXHOJCKDOP-MRXNPFEDSA-N
XLogP1.12
TPSA82.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 51.12
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-[(2R)-2-(methoxymethyl)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-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 57499979) is 2-(4-acetylpiperazin-1-yl)-4-[(2R)-2-(methoxymethyl)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-[(2R)-2-(methoxymethyl)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-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is COC[C@H]1CCCN1c1nc(N2CCN(C(C)=O)CC2)nc2c1CN(C(C)C)C2=O.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is QTKJSXHOJCKDOP-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H32N6O3/c1-14(2)27-12-17-18(20(27)29)22-21(25-10-8-24(9-11-25)15(3)28)23-19(17)26-7-5-6-16(26)13-30-4/h14,16H,5-13H2,1-4H3/t16-/m1/s1.
What are the key properties of 2-(4-acetylpiperazin-1-yl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
2-(4-acetylpiperazin-1-yl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 416.53 g/mol, XLogP of 1.12, 5 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-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 57499979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).