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

C26H33ClN6O2 — CID 57431769

IUPAC2-(4-acetylpiperazin-1-yl)-4-[[1-(4-chlorophenyl)cyclobutyl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc(NCC3(c4ccc(Cl)cc4)CCC3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIInChI=1S/C26H33ClN6O2/c1-17(2)33-15-21-22(24(33)35)29-25(32-13-11-31(12-14-32)18(3)34)30-23(21)28-16-26(9-4-10-26)19-5-7-20(27)8-6-19/h5-8,17H,4,9-16H2,1-3H3,(H,28,29,30)
InChIKeyYFZDMDKJMXKVQS-UHFFFAOYSA-N
MW497.04 g/mol
LogP3.70
Rot. Bonds6

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

2-(4-acetylpiperazin-1-yl)-4-[[1-(4-chlorophenyl)cyclobutyl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 57431769) has the molecular formula C26H33ClN6O2 and a molecular weight of 497.04 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-4-[[1-(4-chlorophenyl)cyclobutyl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-4-[[1-(4-chlorophenyl)cyclobutyl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID57431769
Molecular FormulaC26H33ClN6O2
Molecular Weight497.04 g/mol
Exact Mass496.24
IUPAC Name2-(4-acetylpiperazin-1-yl)-4-[[1-(4-chlorophenyl)cyclobutyl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(c2nc(NCC3(c4ccc(Cl)cc4)CCC3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIInChI=1S/C26H33ClN6O2/c1-17(2)33-15-21-22(24(33)35)29-25(32-13-11-31(12-14-32)18(3)34)30-23(21)28-16-26(9-4-10-26)19-5-7-20(27)8-6-19/h5-8,17H,4,9-16H2,1-3H3,(H,28,29,30)
InChIKeyYFZDMDKJMXKVQS-UHFFFAOYSA-N
XLogP3.70
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.04
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-acetylpiperazin-1-yl)-4-[[1-(4-chlorophenyl)cyclobutyl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-[[1-(4-chlorophenyl)cyclobutyl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-4-[[1-(4-chlorophenyl)cyclobutyl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 57431769) is 2-(4-acetylpiperazin-1-yl)-4-[[1-(4-chlorophenyl)cyclobutyl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-4-[[1-(4-chlorophenyl)cyclobutyl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-4-[[1-(4-chlorophenyl)cyclobutyl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is CC(=O)N1CCN(c2nc(NCC3(c4ccc(Cl)cc4)CCC3)c3c(n2)C(=O)N(C(C)C)C3)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-4-[[1-(4-chlorophenyl)cyclobutyl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is YFZDMDKJMXKVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN6O2/c1-17(2)33-15-21-22(24(33)35)29-25(32-13-11-31(12-14-32)18(3)34)30-23(21)28-16-26(9-4-10-26)19-5-7-20(27)8-6-19/h5-8,17H,4,9-16H2,1-3H3,(H,28,29,30).
What are the key properties of 2-(4-acetylpiperazin-1-yl)-4-[[1-(4-chlorophenyl)cyclobutyl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one?
2-(4-acetylpiperazin-1-yl)-4-[[1-(4-chlorophenyl)cyclobutyl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 497.04 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-4-[[1-(4-chlorophenyl)cyclobutyl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 57431769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).