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

C26H37N7O3 — CID 58129993

IUPAC4-amino-2-butoxy-7-[[4-[[4-[2-(dimethylamino)acetyl]piperazin-1-yl]methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccc(CN3CCN(C(=O)CN(C)C)CC3)cc1)C(=O)C2
InChIInChI=1S/C26H37N7O3/c1-4-5-14-36-26-28-24(27)21-15-22(34)33(25(21)29-26)17-20-8-6-19(7-9-20)16-31-10-12-32(13-11-31)23(35)18-30(2)3/h6-9H,4-5,10-18H2,1-3H3,(H2,27,28,29)
InChIKeyOZKJCSIMNWBHEN-UHFFFAOYSA-N
MW495.63 g/mol
LogP1.53
Rot. Bonds10

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

4-amino-2-butoxy-7-[[4-[[4-[2-(dimethylamino)acetyl]piperazin-1-yl]methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58129993) has the molecular formula C26H37N7O3 and a molecular weight of 495.63 g/mol. Its IUPAC name is 4-amino-2-butoxy-7-[[4-[[4-[2-(dimethylamino)acetyl]piperazin-1-yl]methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-7-[[4-[[4-[2-(dimethylamino)acetyl]piperazin-1-yl]methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58129993
Molecular FormulaC26H37N7O3
Molecular Weight495.63 g/mol
Exact Mass495.30
IUPAC Name4-amino-2-butoxy-7-[[4-[[4-[2-(dimethylamino)acetyl]piperazin-1-yl]methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccc(CN3CCN(C(=O)CN(C)C)CC3)cc1)C(=O)C2
InChIInChI=1S/C26H37N7O3/c1-4-5-14-36-26-28-24(27)21-15-22(34)33(25(21)29-26)17-20-8-6-19(7-9-20)16-31-10-12-32(13-11-31)23(35)18-30(2)3/h6-9H,4-5,10-18H2,1-3H3,(H2,27,28,29)
InChIKeyOZKJCSIMNWBHEN-UHFFFAOYSA-N
XLogP1.53
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-amino-2-butoxy-7-[[4-[[4-[2-(dimethylamino)acetyl]piperazin-1-yl]methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-Benzyl-2-butoxy-8-hydroxyadenine
CID 9818270
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-7-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46240530
2-(4-acetylpiperazin-1-yl)-4-(benzhydrylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431796
2-[4-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]-N,N-dimethylacetamide
CID 57431802
4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one
CID 59359800

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-7-[[4-[[4-[2-(dimethylamino)acetyl]piperazin-1-yl]methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-butoxy-7-[[4-[[4-[2-(dimethylamino)acetyl]piperazin-1-yl]methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58129993) is 4-amino-2-butoxy-7-[[4-[[4-[2-(dimethylamino)acetyl]piperazin-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-[2-(dimethylamino)acetyl]piperazin-1-yl]methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-butoxy-7-[[4-[[4-[2-(dimethylamino)acetyl]piperazin-1-yl]methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1ccc(CN3CCN(C(=O)CN(C)C)CC3)cc1)C(=O)C2.
What is the InChIKey of 4-amino-2-butoxy-7-[[4-[[4-[2-(dimethylamino)acetyl]piperazin-1-yl]methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is OZKJCSIMNWBHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O3/c1-4-5-14-36-26-28-24(27)21-15-22(34)33(25(21)29-26)17-20-8-6-19(7-9-20)16-31-10-12-32(13-11-31)23(35)18-30(2)3/h6-9H,4-5,10-18H2,1-3H3,(H2,27,28,29).
What are the key properties of 4-amino-2-butoxy-7-[[4-[[4-[2-(dimethylamino)acetyl]piperazin-1-yl]methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-butoxy-7-[[4-[[4-[2-(dimethylamino)acetyl]piperazin-1-yl]methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 495.63 g/mol, XLogP of 1.53, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-7-[[4-[[4-[2-(dimethylamino)acetyl]piperazin-1-yl]methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58129993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).