2-(4-acetylpiperazin-1-yl)-6-butan-2-yl-4-[ethyl(isoquinolin-3-ylmethyl)amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one

C28H35N7O2 — CID 57431899

IUPAC2-(4-acetylpiperazin-1-yl)-6-butan-2-yl-4-[ethyl(isoquinolin-3-ylmethyl)amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCCC(C)N1Cc2c(nc(N3CCN(C(C)=O)CC3)nc2N(CC)Cc2cc3ccccc3cn2)C1=O
InChIInChI=1S/C28H35N7O2/c1-5-19(3)35-18-24-25(27(35)37)30-28(34-13-11-33(12-14-34)20(4)36)31-26(24)32(6-2)17-23-15-21-9-7-8-10-22(21)16-29-23/h7-10,15-16,19H,5-6,11-14,17-18H2,1-4H3
InChIKeySQRHBADVIXLHOJ-UHFFFAOYSA-N
MW501.64 g/mol
LogP3.47
Rot. Bonds7

About 2-(4-acetylpiperazin-1-yl)-6-butan-2-yl-4-[ethyl(isoquinolin-3-ylmethyl)amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one

2-(4-acetylpiperazin-1-yl)-6-butan-2-yl-4-[ethyl(isoquinolin-3-ylmethyl)amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 57431899) has the molecular formula C28H35N7O2 and a molecular weight of 501.64 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-6-butan-2-yl-4-[ethyl(isoquinolin-3-ylmethyl)amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-6-butan-2-yl-4-[ethyl(isoquinolin-3-ylmethyl)amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID57431899
Molecular FormulaC28H35N7O2
Molecular Weight501.64 g/mol
Exact Mass501.29
IUPAC Name2-(4-acetylpiperazin-1-yl)-6-butan-2-yl-4-[ethyl(isoquinolin-3-ylmethyl)amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCCC(C)N1Cc2c(nc(N3CCN(C(C)=O)CC3)nc2N(CC)Cc2cc3ccccc3cn2)C1=O
InChIInChI=1S/C28H35N7O2/c1-5-19(3)35-18-24-25(27(35)37)30-28(34-13-11-33(12-14-34)20(4)36)31-26(24)32(6-2)17-23-15-21-9-7-8-10-22(21)16-29-23/h7-10,15-16,19H,5-6,11-14,17-18H2,1-4H3
InChIKeySQRHBADVIXLHOJ-UHFFFAOYSA-N
XLogP3.47
TPSA85.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.64
LogP ≤ 53.47
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)-6-butan-2-yl-4-[ethyl(isoquinolin-3-ylmethyl)amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-6-butan-2-yl-4-[ethyl(isoquinolin-3-ylmethyl)amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 57431899) is 2-(4-acetylpiperazin-1-yl)-6-butan-2-yl-4-[ethyl(isoquinolin-3-ylmethyl)amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-6-butan-2-yl-4-[ethyl(isoquinolin-3-ylmethyl)amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-6-butan-2-yl-4-[ethyl(isoquinolin-3-ylmethyl)amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one is CCC(C)N1Cc2c(nc(N3CCN(C(C)=O)CC3)nc2N(CC)Cc2cc3ccccc3cn2)C1=O.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-6-butan-2-yl-4-[ethyl(isoquinolin-3-ylmethyl)amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is SQRHBADVIXLHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O2/c1-5-19(3)35-18-24-25(27(35)37)30-28(34-13-11-33(12-14-34)20(4)36)31-26(24)32(6-2)17-23-15-21-9-7-8-10-22(21)16-29-23/h7-10,15-16,19H,5-6,11-14,17-18H2,1-4H3.
What are the key properties of 2-(4-acetylpiperazin-1-yl)-6-butan-2-yl-4-[ethyl(isoquinolin-3-ylmethyl)amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
2-(4-acetylpiperazin-1-yl)-6-butan-2-yl-4-[ethyl(isoquinolin-3-ylmethyl)amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 501.64 g/mol, XLogP of 3.47, 7 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)-6-butan-2-yl-4-[ethyl(isoquinolin-3-ylmethyl)amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 57431899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).