7-[3-(aminomethyl)cyclobutyl]-5-(2-benzyl-1H-indazol-2-ium-6-yl)pyrrolo[2,3-d]pyrimidin-4-amine

C25H26N7+ — CID 59376924

IUPAC7-[3-(aminomethyl)cyclobutyl]-5-(2-benzyl-1H-indazol-2-ium-6-yl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNCC1CC(n2cc(-c3ccc4c[n+](Cc5ccccc5)[nH]c4c3)c3c(N)ncnc32)C1
InChIInChI=1S/C25H25N7/c26-11-17-8-20(9-17)32-14-21(23-24(27)28-15-29-25(23)32)18-6-7-19-13-31(30-22(19)10-18)12-16-4-2-1-3-5-16/h1-7,10,13-15,17,20H,8-9,11-12,26H2,(H2,27,28,29)/p+1
InChIKeyXBZZZQHTUAUKDC-UHFFFAOYSA-O
MW424.53 g/mol
LogP3.41
Rot. Bonds5

About 7-[3-(aminomethyl)cyclobutyl]-5-(2-benzyl-1H-indazol-2-ium-6-yl)pyrrolo[2,3-d]pyrimidin-4-amine

7-[3-(aminomethyl)cyclobutyl]-5-(2-benzyl-1H-indazol-2-ium-6-yl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 59376924) has the molecular formula C25H26N7+ and a molecular weight of 424.53 g/mol. Its IUPAC name is 7-[3-(aminomethyl)cyclobutyl]-5-(2-benzyl-1H-indazol-2-ium-6-yl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[3-(aminomethyl)cyclobutyl]-5-(2-benzyl-1H-indazol-2-ium-6-yl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID59376924
Molecular FormulaC25H26N7+
Molecular Weight424.53 g/mol
Exact Mass424.22
IUPAC Name7-[3-(aminomethyl)cyclobutyl]-5-(2-benzyl-1H-indazol-2-ium-6-yl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNCC1CC(n2cc(-c3ccc4c[n+](Cc5ccccc5)[nH]c4c3)c3c(N)ncnc32)C1
InChIInChI=1S/C25H25N7/c26-11-17-8-20(9-17)32-14-21(23-24(27)28-15-29-25(23)32)18-6-7-19-13-31(30-22(19)10-18)12-16-4-2-1-3-5-16/h1-7,10,13-15,17,20H,8-9,11-12,26H2,(H2,27,28,29)/p+1
InChIKeyXBZZZQHTUAUKDC-UHFFFAOYSA-O
XLogP3.41
TPSA102.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-phenyl-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 54420151
[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylbenzenesulfonate
CID 86667204
7-[3-[(dimethylamino)methyl]cyclobutyl]-5-(2-pyridin-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 66676822
6-[7-[3-(aminomethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-indazol-3-amine
CID 59376947
7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-methylsulfanylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156816520
7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 54434264
2-[4-(4-amino-5-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]ethanol
CID 121334799
[3-[4-amino-5-(2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylcyclohexa-1,3-diene-1-sulfonate
CID 130348754
7-[3-[(3-methylpiperidin-1-yl)methyl]cyclobutyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 174472431
7-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride
CID 22736348
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-1-phenylmethanesulfonamide
CID 54222271
5-(2-aminopyrimidin-5-yl)-7-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine
CID 162364990

Frequently Asked Questions

What is the IUPAC name of 7-[3-(aminomethyl)cyclobutyl]-5-(2-benzyl-1H-indazol-2-ium-6-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[3-(aminomethyl)cyclobutyl]-5-(2-benzyl-1H-indazol-2-ium-6-yl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 59376924) is 7-[3-(aminomethyl)cyclobutyl]-5-(2-benzyl-1H-indazol-2-ium-6-yl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[3-(aminomethyl)cyclobutyl]-5-(2-benzyl-1H-indazol-2-ium-6-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[3-(aminomethyl)cyclobutyl]-5-(2-benzyl-1H-indazol-2-ium-6-yl)pyrrolo[2,3-d]pyrimidin-4-amine is NCC1CC(n2cc(-c3ccc4c[n+](Cc5ccccc5)[nH]c4c3)c3c(N)ncnc32)C1.
What is the InChIKey of 7-[3-(aminomethyl)cyclobutyl]-5-(2-benzyl-1H-indazol-2-ium-6-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is XBZZZQHTUAUKDC-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25N7/c26-11-17-8-20(9-17)32-14-21(23-24(27)28-15-29-25(23)32)18-6-7-19-13-31(30-22(19)10-18)12-16-4-2-1-3-5-16/h1-7,10,13-15,17,20H,8-9,11-12,26H2,(H2,27,28,29)/p+1.
What are the key properties of 7-[3-(aminomethyl)cyclobutyl]-5-(2-benzyl-1H-indazol-2-ium-6-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
7-[3-(aminomethyl)cyclobutyl]-5-(2-benzyl-1H-indazol-2-ium-6-yl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 424.53 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(aminomethyl)cyclobutyl]-5-(2-benzyl-1H-indazol-2-ium-6-yl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 59376924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).