4-[methyl(quinolin-3-yl)amino]-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one

C23H27N7O — CID 68968526

IUPAC4-[methyl(quinolin-3-yl)amino]-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(C)N1Cc2c(nc(N3CCNCC3)nc2N(C)c2cnc3ccccc3c2)C1=O
InChIInChI=1S/C23H27N7O/c1-15(2)30-14-18-20(22(30)31)26-23(29-10-8-24-9-11-29)27-21(18)28(3)17-12-16-6-4-5-7-19(16)25-13-17/h4-7,12-13,15,24H,8-11,14H2,1-3H3
InChIKeyJTGOKCOYHCXRNO-UHFFFAOYSA-N
MW417.52 g/mol
LogP2.57
Rot. Bonds4

About 4-[methyl(quinolin-3-yl)amino]-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one

4-[methyl(quinolin-3-yl)amino]-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 68968526) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is 4-[methyl(quinolin-3-yl)amino]-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[methyl(quinolin-3-yl)amino]-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID68968526
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name4-[methyl(quinolin-3-yl)amino]-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(C)N1Cc2c(nc(N3CCNCC3)nc2N(C)c2cnc3ccccc3c2)C1=O
InChIInChI=1S/C23H27N7O/c1-15(2)30-14-18-20(22(30)31)26-23(29-10-8-24-9-11-29)27-21(18)28(3)17-12-16-6-4-5-7-19(16)25-13-17/h4-7,12-13,15,24H,8-11,14H2,1-3H3
InChIKeyJTGOKCOYHCXRNO-UHFFFAOYSA-N
XLogP2.57
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl(quinolin-3-yl)amino]-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 4-[methyl(quinolin-3-yl)amino]-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 68968526) is 4-[methyl(quinolin-3-yl)amino]-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 4-[methyl(quinolin-3-yl)amino]-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 4-[methyl(quinolin-3-yl)amino]-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is CC(C)N1Cc2c(nc(N3CCNCC3)nc2N(C)c2cnc3ccccc3c2)C1=O.
What is the InChIKey of 4-[methyl(quinolin-3-yl)amino]-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is JTGOKCOYHCXRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O/c1-15(2)30-14-18-20(22(30)31)26-23(29-10-8-24-9-11-29)27-21(18)28(3)17-12-16-6-4-5-7-19(16)25-13-17/h4-7,12-13,15,24H,8-11,14H2,1-3H3.
What are the key properties of 4-[methyl(quinolin-3-yl)amino]-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
4-[methyl(quinolin-3-yl)amino]-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 417.52 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(quinolin-3-yl)amino]-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 68968526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).