4-amino-2-butoxy-8-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one

C23H31N5O2 — CID 91571610

IUPAC4-amino-2-butoxy-8-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccc3c(c1)CN(CC)CC3)CC(=O)C2
InChIInChI=1S/C23H31N5O2/c1-3-5-10-30-23-25-21(24)20-12-19(29)15-28(22(20)26-23)13-16-6-7-17-8-9-27(4-2)14-18(17)11-16/h6-7,11H,3-5,8-10,12-15H2,1-2H3,(H2,24,25,26)
InChIKeyXSLWDSLGBXXGBC-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.75
Rot. Bonds7

About 4-amino-2-butoxy-8-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one

4-amino-2-butoxy-8-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one (PubChem CID 91571610) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-amino-2-butoxy-8-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-8-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
PubChem CID91571610
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name4-amino-2-butoxy-8-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccc3c(c1)CN(CC)CC3)CC(=O)C2
InChIInChI=1S/C23H31N5O2/c1-3-5-10-30-23-25-21(24)20-12-19(29)15-28(22(20)26-23)13-16-6-7-17-8-9-27(4-2)14-18(17)11-16/h6-7,11H,3-5,8-10,12-15H2,1-2H3,(H2,24,25,26)
InChIKeyXSLWDSLGBXXGBC-UHFFFAOYSA-N
XLogP2.75
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-2-butoxy-8-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropyrido[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

4-amino-2-butoxy-8-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one
CID 46240735
4-amino-2-butoxy-8-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-5,7-dihydropteridin-6-one
CID 59359854
4-Amino-2-butoxy-8-(pyrrolidin-1-ylmethyl)-5,6a,7,12-tetrahydroisoquinolino[3,2-h]pteridin-6-one
CID 73334258
4-Amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 157609015
4-amino-2-butoxy-8-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropteridin-6-one
CID 46240437
4-Amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-5,7-dihydropteridin-6-one
CID 46240525
4-amino-2-butoxy-8-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropteridin-6-one
CID 46240734
4-amino-2-butoxy-8-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5,7-dihydropteridin-6-one
CID 46240736
4-amino-2-butoxy-8-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-5,7-dihydropteridin-6-one
CID 59359780
4-Amino-2-butoxy-8-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5,7-dihydropteridin-6-one
CID 59359834
4-amino-2-butoxy-8-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-5,7-dihydropteridin-6-one
CID 59359964
Isopropyl 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 59496695

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-8-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-butoxy-8-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one (CID 91571610) is 4-amino-2-butoxy-8-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-butoxy-8-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-butoxy-8-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1ccc3c(c1)CN(CC)CC3)CC(=O)C2.
What is the InChIKey of 4-amino-2-butoxy-8-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one?
The InChIKey is XSLWDSLGBXXGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-3-5-10-30-23-25-21(24)20-12-19(29)15-28(22(20)26-23)13-16-6-7-17-8-9-27(4-2)14-18(17)11-16/h6-7,11H,3-5,8-10,12-15H2,1-2H3,(H2,24,25,26).
What are the key properties of 4-amino-2-butoxy-8-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one?
4-amino-2-butoxy-8-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one has a molecular weight of 409.53 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-8-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 91571610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).