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

C23H32N6O2 — CID 58129918

IUPAC4-amino-2-butoxy-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccc(CN3CCN(C)CC3)cc1)C(=O)C2
InChIInChI=1S/C23H32N6O2/c1-3-4-13-31-23-25-21(24)19-14-20(30)29(22(19)26-23)16-18-7-5-17(6-8-18)15-28-11-9-27(2)10-12-28/h5-8H,3-4,9-16H2,1-2H3,(H2,24,25,26)
InChIKeyFUOJZTLWQSJSCZ-UHFFFAOYSA-N
MW424.55 g/mol
LogP2.07
Rot. Bonds8

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

4-amino-2-butoxy-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58129918) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 4-amino-2-butoxy-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58129918
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name4-amino-2-butoxy-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccc(CN3CCN(C)CC3)cc1)C(=O)C2
InChIInChI=1S/C23H32N6O2/c1-3-4-13-31-23-25-21(24)19-14-20(30)29(22(19)26-23)16-18-7-5-17(6-8-18)15-28-11-9-27(2)10-12-28/h5-8H,3-4,9-16H2,1-2H3,(H2,24,25,26)
InChIKeyFUOJZTLWQSJSCZ-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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Related Compounds

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CID 9818270
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CID 10018576
2-(2-Methoxyethoxy)-6-(Methylamino)-9-(Phenylmethyl)-7h-Purin-8-One
CID 118704898
6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25169548
4-Amino-2-butoxy-8-[4-(1-pyrrolidinylmethyl)benzyl]-7,8-dihydro-6(5H)-pteridinone
CID 46207830
4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione
CID 46240836
6-Amino-9-benzyl-8-hydroxy-2-pentoxypurine
CID 9862192
6-Amino-9-benzyl-8-hydroxy-2-propoxypurine
CID 9882749
6-Amino-9-benzyl-2-ethoxy-8-hydroxypurine
CID 9903948
2-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25121856
4-Amino-2-butoxy-7-methyl-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46240529
4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione
CID 59359867

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-butoxy-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58129918) is 4-amino-2-butoxy-7-[[4-[(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-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-butoxy-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1ccc(CN3CCN(C)CC3)cc1)C(=O)C2.
What is the InChIKey of 4-amino-2-butoxy-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is FUOJZTLWQSJSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-3-4-13-31-23-25-21(24)19-14-20(30)29(22(19)26-23)16-18-7-5-17(6-8-18)15-28-11-9-27(2)10-12-28/h5-8H,3-4,9-16H2,1-2H3,(H2,24,25,26).
What are the key properties of 4-amino-2-butoxy-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-butoxy-7-[[4-[(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-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58129918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).