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

C22H25N5O — CID 68965528

IUPAC6-butan-2-yl-2-[ethyl(isoquinolin-3-ylmethyl)amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCCC(C)N1Cc2cnc(N(CC)Cc3cc4ccccc4cn3)nc2C1=O
InChIInChI=1S/C22H25N5O/c1-4-15(3)27-13-18-12-24-22(25-20(18)21(27)28)26(5-2)14-19-10-16-8-6-7-9-17(16)11-23-19/h6-12,15H,4-5,13-14H2,1-3H3
InChIKeyVBOPKHXDKACOLS-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.81
Rot. Bonds6

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

6-butan-2-yl-2-[ethyl(isoquinolin-3-ylmethyl)amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 68965528) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 6-butan-2-yl-2-[ethyl(isoquinolin-3-ylmethyl)amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-butan-2-yl-2-[ethyl(isoquinolin-3-ylmethyl)amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID68965528
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name6-butan-2-yl-2-[ethyl(isoquinolin-3-ylmethyl)amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCCC(C)N1Cc2cnc(N(CC)Cc3cc4ccccc4cn3)nc2C1=O
InChIInChI=1S/C22H25N5O/c1-4-15(3)27-13-18-12-24-22(25-20(18)21(27)28)26(5-2)14-19-10-16-8-6-7-9-17(16)11-23-19/h6-12,15H,4-5,13-14H2,1-3H3
InChIKeyVBOPKHXDKACOLS-UHFFFAOYSA-N
XLogP3.81
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-2-[ethyl(isoquinolin-3-ylmethyl)amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 6-butan-2-yl-2-[ethyl(isoquinolin-3-ylmethyl)amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 68965528) is 6-butan-2-yl-2-[ethyl(isoquinolin-3-ylmethyl)amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 6-butan-2-yl-2-[ethyl(isoquinolin-3-ylmethyl)amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 6-butan-2-yl-2-[ethyl(isoquinolin-3-ylmethyl)amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one is CCC(C)N1Cc2cnc(N(CC)Cc3cc4ccccc4cn3)nc2C1=O.
What is the InChIKey of 6-butan-2-yl-2-[ethyl(isoquinolin-3-ylmethyl)amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is VBOPKHXDKACOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c1-4-15(3)27-13-18-12-24-22(25-20(18)21(27)28)26(5-2)14-19-10-16-8-6-7-9-17(16)11-23-19/h6-12,15H,4-5,13-14H2,1-3H3.
What are the key properties of 6-butan-2-yl-2-[ethyl(isoquinolin-3-ylmethyl)amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
6-butan-2-yl-2-[ethyl(isoquinolin-3-ylmethyl)amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 375.48 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-2-[ethyl(isoquinolin-3-ylmethyl)amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 68965528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).