4-amino-2-butoxy-7-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C23H32N6O2 — CID 58130018

IUPAC4-amino-2-butoxy-7-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCN(C)CC3)c1)C(=O)C2
InChIInChI=1S/C23H32N6O2/c1-3-4-12-31-23-25-21(24)19-14-20(30)29(22(19)26-23)16-18-7-5-6-17(13-18)15-28-10-8-27(2)9-11-28/h5-7,13H,3-4,8-12,14-16H2,1-2H3,(H2,24,25,26)
InChIKeyAQMRPFOYQPIXCP-UHFFFAOYSA-N
MW424.55 g/mol
LogP2.07
Rot. Bonds8

About 4-amino-2-butoxy-7-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-2-butoxy-7-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58130018) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 4-amino-2-butoxy-7-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-7-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58130018
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name4-amino-2-butoxy-7-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCN(C)CC3)c1)C(=O)C2
InChIInChI=1S/C23H32N6O2/c1-3-4-12-31-23-25-21(24)19-14-20(30)29(22(19)26-23)16-18-7-5-6-17(13-18)15-28-10-8-27(2)9-11-28/h5-7,13H,3-4,8-12,14-16H2,1-2H3,(H2,24,25,26)
InChIKeyAQMRPFOYQPIXCP-UHFFFAOYSA-N
XLogP2.07
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-7-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-butoxy-7-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58130018) is 4-amino-2-butoxy-7-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-butoxy-7-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-butoxy-7-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCN(C)CC3)c1)C(=O)C2.
What is the InChIKey of 4-amino-2-butoxy-7-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is AQMRPFOYQPIXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-3-4-12-31-23-25-21(24)19-14-20(30)29(22(19)26-23)16-18-7-5-6-17(13-18)15-28-10-8-27(2)9-11-28/h5-7,13H,3-4,8-12,14-16H2,1-2H3,(H2,24,25,26).
What are the key properties of 4-amino-2-butoxy-7-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-butoxy-7-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 424.55 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-7-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58130018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).