N-[3-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]cyclobutyl]-2-methyl-1,3-thiazole-4-carboxamide

C22H23N7O2S — CID 142746881

IUPACN-[3-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]cyclobutyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CNc2ncnc3c2ncn3C2CC(NC(=O)c3csc(C)n3)C2)cc1
InChIInChI=1S/C22H23N7O2S/c1-13-27-18(10-32-13)22(30)28-15-7-16(8-15)29-12-26-19-20(24-11-25-21(19)29)23-9-14-3-5-17(31-2)6-4-14/h3-6,10-12,15-16H,7-9H2,1-2H3,(H,28,30)(H,23,24,25)
InChIKeyVEIKTERUXWZYDQ-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.35
Rot. Bonds7

About N-[3-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]cyclobutyl]-2-methyl-1,3-thiazole-4-carboxamide

N-[3-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]cyclobutyl]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 142746881) has the molecular formula C22H23N7O2S and a molecular weight of 449.54 g/mol. Its IUPAC name is N-[3-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]cyclobutyl]-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]cyclobutyl]-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID142746881
Molecular FormulaC22H23N7O2S
Molecular Weight449.54 g/mol
Exact Mass449.16
IUPAC NameN-[3-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]cyclobutyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CNc2ncnc3c2ncn3C2CC(NC(=O)c3csc(C)n3)C2)cc1
InChIInChI=1S/C22H23N7O2S/c1-13-27-18(10-32-13)22(30)28-15-7-16(8-15)29-12-26-19-20(24-11-25-21(19)29)23-9-14-3-5-17(31-2)6-4-14/h3-6,10-12,15-16H,7-9H2,1-2H3,(H,28,30)(H,23,24,25)
InChIKeyVEIKTERUXWZYDQ-UHFFFAOYSA-N
XLogP3.35
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121398032
N-[3-[6-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide
CID 176901490
9-cyclobutyl-2-N,6-N-bis[(4-methoxyphenyl)methyl]purine-2,6-diamine
CID 11762052
(4R,6S,6aR)-4-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl cyanide
CID 89211975
9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)methyl]purin-6-amine
CID 71037287
S-[[(4R,6S,6aR)-4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] ethanethioate
CID 153301888
2-chloro-9-cyclopentyl-N-[(4-methoxyphenyl)methyl]purin-6-amine
CID 18001903
N-[3-[6-(pyridin-3-ylmethylamino)purin-9-yl]cyclobutyl]morpholine-4-carboxamide
CID 163568582
(2R,3R,5S)-5-(hydroxymethyl)-2-[6-[(4-methoxyphenyl)methylsulfanylmethylamino]purin-9-yl]oxolan-3-ol
CID 69265080
N-cyclopropyl-5-[(4-methoxyphenyl)methylamino]pyridine-2-carboxamide
CID 109179866
3-[6-(benzylamino)purin-9-yl]-1-methylcyclobutan-1-ol
CID 155962940
N-[3-[6-[[3-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide
CID 176901458

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]cyclobutyl]-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]cyclobutyl]-2-methyl-1,3-thiazole-4-carboxamide (CID 142746881) is N-[3-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]cyclobutyl]-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]cyclobutyl]-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]cyclobutyl]-2-methyl-1,3-thiazole-4-carboxamide is COc1ccc(CNc2ncnc3c2ncn3C2CC(NC(=O)c3csc(C)n3)C2)cc1.
What is the InChIKey of N-[3-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]cyclobutyl]-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is VEIKTERUXWZYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2S/c1-13-27-18(10-32-13)22(30)28-15-7-16(8-15)29-12-26-19-20(24-11-25-21(19)29)23-9-14-3-5-17(31-2)6-4-14/h3-6,10-12,15-16H,7-9H2,1-2H3,(H,28,30)(H,23,24,25).
What are the key properties of N-[3-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]cyclobutyl]-2-methyl-1,3-thiazole-4-carboxamide?
N-[3-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]cyclobutyl]-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 449.54 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]cyclobutyl]-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 142746881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).