propan-2-yl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate

C19H24N6O4 — CID 67263343

IUPACpropan-2-yl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)OC(C)C)nc3)c2n1
InChIInChI=1S/C19H24N6O4/c1-4-5-8-28-18-23-15(20)14-16(24-18)25(19(27)22-14)10-12-6-7-13(21-9-12)17(26)29-11(2)3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,22,27)(H2,20,23,24)
InChIKeyNJUSVQGZDDZEHA-UHFFFAOYSA-N
MW400.44 g/mol
LogP1.89
Rot. Bonds8

About propan-2-yl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate

propan-2-yl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate (PubChem CID 67263343) has the molecular formula C19H24N6O4 and a molecular weight of 400.44 g/mol. Its IUPAC name is propan-2-yl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate
PubChem CID67263343
Molecular FormulaC19H24N6O4
Molecular Weight400.44 g/mol
Exact Mass400.19
IUPAC Namepropan-2-yl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)OC(C)C)nc3)c2n1
InChIInChI=1S/C19H24N6O4/c1-4-5-8-28-18-23-15(20)14-16(24-18)25(19(27)22-14)10-12-6-7-13(21-9-12)17(26)29-11(2)3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,22,27)(H2,20,23,24)
InChIKeyNJUSVQGZDDZEHA-UHFFFAOYSA-N
XLogP1.89
TPSA138.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze propan-2-yl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

S-methyl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carbothioate
CID 87330156
1-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 59382500
methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate
CID 67263303
6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 22928916
6-amino-9-[[6-[[(4-aminophenyl)methylamino]methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one
CID 156596153
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
6-amino-2-butoxy-9-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]methyl]-7H-purin-8-one
CID 156596149
6-amino-2-butoxy-9-[[5-(methylaminomethyl)-2-pyridinyl]methyl]-7H-purin-8-one
CID 164834408
6-amino-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
CID 25072723
6-amino-2-butoxy-9-[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 59281104
6-amino-2-butoxy-9-[[6-[4-[(2,2-difluoroethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 154702403
4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-(2-aminoethoxy)ethyl]benzamide
CID 163263432

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate?
The IUPAC name of propan-2-yl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate (CID 67263343) is propan-2-yl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate?
The canonical SMILES for propan-2-yl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)OC(C)C)nc3)c2n1.
What is the InChIKey of propan-2-yl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate?
The InChIKey is NJUSVQGZDDZEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O4/c1-4-5-8-28-18-23-15(20)14-16(24-18)25(19(27)22-14)10-12-6-7-13(21-9-12)17(26)29-11(2)3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,22,27)(H2,20,23,24).
What are the key properties of propan-2-yl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate?
propan-2-yl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate has a molecular weight of 400.44 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate is sourced from PubChem (CID 67263343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).