N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-purin-6-amine;N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-4-(furan-2-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;2-chloro-N-(furan-2-ylmethyl)-8-isocyano-7H-purin-6-amine

C52H38Cl4N20O5 — CID 157376756

IUPACN-(1-benzofuran-2-ylmethyl)-2-chloro-7H-purin-6-amine;N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-4-(furan-2-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;2-chloro-N-(furan-2-ylmethyl)-8-isocyano-7H-purin-6-amine
SMILESClc1nc(NCc2cc3ccccc3o2)c2[nH]cnc2n1.Clc1nc(NCc2cc3ccccc3o2)c2cc[nH]c2n1.NC(=O)c1c[nH]c2nc(Cl)nc(NCc3ccco3)c12.[C-]#[N+]c1nc2nc(Cl)nc(NCc3ccco3)c2[nH]1
InChIInChI=1S/C15H11ClN4O.C14H10ClN5O.C12H10ClN5O2.C11H7ClN6O/c16-15-19-13-11(5-6-17-13)14(20-15)18-8-10-7-9-3-1-2-4-12(9)21-10;15-14-19-12(11-13(20-14)18-7-17-11)16-6-9-5-8-3-1-2-4-10(8)21-9;13-12-17-10(15-4-6-2-1-3-20-6)8-7(9(14)19)5-16-11(8)18-12;1-13-11-15-7-8(14-5-6-3-2-4-19-6)16-10(12)17-9(7)18-11/h1-7H,8H2,(H2,17,18,19,20);1-5,7H,6H2,(H2,16,17,18,19,20);1-3,5H,4H2,(H2,14,19)(H2,15,16,17,18);2-4H,5H2,(H2,14,15,16,17,18)
InChIKeyBKKJKYKOSYJSCE-UHFFFAOYSA-N
MW1164.82 g/mol
LogP12.01
Rot. Bonds13

About N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-purin-6-amine;N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-4-(furan-2-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;2-chloro-N-(furan-2-ylmethyl)-8-isocyano-7H-purin-6-amine

N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-purin-6-amine;N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-4-(furan-2-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;2-chloro-N-(furan-2-ylmethyl)-8-isocyano-7H-purin-6-amine (PubChem CID 157376756) has the molecular formula C52H38Cl4N20O5 and a molecular weight of 1164.82 g/mol. Its IUPAC name is N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-purin-6-amine;N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-4-(furan-2-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;2-chloro-N-(furan-2-ylmethyl)-8-isocyano-7H-purin-6-amine.

Molecular Properties

Compound NameN-(1-benzofuran-2-ylmethyl)-2-chloro-7H-purin-6-amine;N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-4-(furan-2-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;2-chloro-N-(furan-2-ylmethyl)-8-isocyano-7H-purin-6-amine
PubChem CID157376756
Molecular FormulaC52H38Cl4N20O5
Molecular Weight1164.82 g/mol
Exact Mass1162.21
IUPAC NameN-(1-benzofuran-2-ylmethyl)-2-chloro-7H-purin-6-amine;N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-4-(furan-2-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;2-chloro-N-(furan-2-ylmethyl)-8-isocyano-7H-purin-6-amine
SMILESClc1nc(NCc2cc3ccccc3o2)c2[nH]cnc2n1.Clc1nc(NCc2cc3ccccc3o2)c2cc[nH]c2n1.NC(=O)c1c[nH]c2nc(Cl)nc(NCc3ccco3)c12.[C-]#[N+]c1nc2nc(Cl)nc(NCc3ccco3)c2[nH]1
InChIInChI=1S/C15H11ClN4O.C14H10ClN5O.C12H10ClN5O2.C11H7ClN6O/c16-15-19-13-11(5-6-17-13)14(20-15)18-8-10-7-9-3-1-2-4-12(9)21-10;15-14-19-12(11-13(20-14)18-7-17-11)16-6-9-5-8-3-1-2-4-10(8)21-9;13-12-17-10(15-4-6-2-1-3-20-6)8-7(9(14)19)5-16-11(8)18-12;1-13-11-15-7-8(14-5-6-3-2-4-19-6)16-10(12)17-9(7)18-11/h1-7H,8H2,(H2,17,18,19,20);1-5,7H,6H2,(H2,16,17,18,19,20);1-3,5H,4H2,(H2,14,19)(H2,15,16,17,18);2-4H,5H2,(H2,14,15,16,17,18)
InChIKeyBKKJKYKOSYJSCE-UHFFFAOYSA-N
XLogP12.01
TPSA340.19 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001164.82
LogP ≤ 512.01
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-purin-6-amine;N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-4-(furan-2-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;2-chloro-N-(furan-2-ylmethyl)-8-isocyano-7H-purin-6-amine 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

N-[5-[4-fluoro-7-[4-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]furan-2-yl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
CID 145032836
2-chloro-5-fluoro-N-(furan-2-ylmethyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-[2-chloro-4-(furan-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylacetamide;2-chloro-N-(furan-2-ylmethyl)-5-(methoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-N-(furan-2-ylmethyl)-7-(3,3,3-trifluoropropyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 158085074
6-chloro-7-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)purine;6-chloro-9-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)purine;6-chloro-2-(trifluoromethyl)-7H-purine;6-(furan-2-yl)-9-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)purine
CID 158927530
2-bromo-N-(furan-2-ylmethyl)-7H-purin-6-amine;2-chloro-N-(furan-2-ylmethyl)-8-(oxetan-3-yloxy)-7H-purin-6-amine;2-chloro-N-(furan-2-ylmethyl)-8-(2,2,2-trifluoroethoxy)-7H-purin-6-amine;2-chloro-N-[(3-methyl-4-pyridinyl)methyl]-7H-purin-6-amine;2-chloro-8-N-(oxetan-3-yl)-6-N-(pyrimidin-4-ylmethyl)-7H-purine-6,8-diamine
CID 161165918
N-(furan-2-ylmethyl)-2-phenyl-7H-purin-6-amine;3-[(7H-purin-6-ylamino)methyl]benzoic acid;N-(2-pyridin-3-ylethyl)-7H-purin-6-amine;N-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine
CID 162055386
2-(4-fluorophenyl)-5-pyridin-3-yl-6-pyridin-4-yl-1H-imidazo[4,5-b]pyrazine;5-(furan-2-yl)-6-pyrimidin-4-ylpyrazine-2,3-diamine
CID 69150202
N-[3-[6-[(2-amino-2-methylpropyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]furan-2-carboxamide;3-[4-chloro-3-[6-[[2-[(3S)-pyrrolidin-3-yl]acetyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide
CID 90463534
4-[8-amino-1-(1-benzofuran-2-yl)-5-methylimidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxamide;4-[8-amino-5-ethyl-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;4-[8-amino-1-(7-oxo-1,6-dihydropyrrolo[2,3-c]pyridin-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;N-[[4-[8-amino-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide;N-[[4-[8-amino-1-(1H-pyrrolo[3,2-b]pyridin-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide
CID 90701143
N-[[4-[8-amino-1-(7-ethynyl-4-fluoro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide;4-[8-amino-1-(7-ethynyl-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[8-amino-1-(7-methyl-1-benzofuran-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N,N-dimethylpiperidine-1-carboxamide
CID 91131458
4-[8-amino-1-(1-benzofuran-2-yl)-5-methylimidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxamide;N-[[4-[8-amino-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide;N-[[4-[8-amino-1-(1H-pyrrolo[3,2-b]pyridin-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide
CID 91465518
1-(furan-2-ylmethyl)-3-[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-1-[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethylcarbamoyl)anilino]urea
CID 91603103
N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[(3-fluorophenyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 122673791

Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-purin-6-amine;N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-4-(furan-2-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;2-chloro-N-(furan-2-ylmethyl)-8-isocyano-7H-purin-6-amine?
The IUPAC name of N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-purin-6-amine;N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-4-(furan-2-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;2-chloro-N-(furan-2-ylmethyl)-8-isocyano-7H-purin-6-amine (CID 157376756) is N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-purin-6-amine;N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-4-(furan-2-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;2-chloro-N-(furan-2-ylmethyl)-8-isocyano-7H-purin-6-amine.
What is the SMILES notation for N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-purin-6-amine;N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-4-(furan-2-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;2-chloro-N-(furan-2-ylmethyl)-8-isocyano-7H-purin-6-amine?
The canonical SMILES for N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-purin-6-amine;N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-4-(furan-2-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;2-chloro-N-(furan-2-ylmethyl)-8-isocyano-7H-purin-6-amine is Clc1nc(NCc2cc3ccccc3o2)c2[nH]cnc2n1.Clc1nc(NCc2cc3ccccc3o2)c2cc[nH]c2n1.NC(=O)c1c[nH]c2nc(Cl)nc(NCc3ccco3)c12.[C-]#[N+]c1nc2nc(Cl)nc(NCc3ccco3)c2[nH]1.
What is the InChIKey of N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-purin-6-amine;N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-4-(furan-2-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;2-chloro-N-(furan-2-ylmethyl)-8-isocyano-7H-purin-6-amine?
The InChIKey is BKKJKYKOSYJSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O.C14H10ClN5O.C12H10ClN5O2.C11H7ClN6O/c16-15-19-13-11(5-6-17-13)14(20-15)18-8-10-7-9-3-1-2-4-12(9)21-10;15-14-19-12(11-13(20-14)18-7-17-11)16-6-9-5-8-3-1-2-4-10(8)21-9;13-12-17-10(15-4-6-2-1-3-20-6)8-7(9(14)19)5-16-11(8)18-12;1-13-11-15-7-8(14-5-6-3-2-4-19-6)16-10(12)17-9(7)18-11/h1-7H,8H2,(H2,17,18,19,20);1-5,7H,6H2,(H2,16,17,18,19,20);1-3,5H,4H2,(H2,14,19)(H2,15,16,17,18);2-4H,5H2,(H2,14,15,16,17,18).
What are the key properties of N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-purin-6-amine;N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-4-(furan-2-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;2-chloro-N-(furan-2-ylmethyl)-8-isocyano-7H-purin-6-amine?
N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-purin-6-amine;N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-4-(furan-2-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;2-chloro-N-(furan-2-ylmethyl)-8-isocyano-7H-purin-6-amine has a molecular weight of 1164.82 g/mol, XLogP of 12.01, 13 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-purin-6-amine;N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-chloro-4-(furan-2-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;2-chloro-N-(furan-2-ylmethyl)-8-isocyano-7H-purin-6-amine is sourced from PubChem (CID 157376756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).