6-amino-9-[[4-[5-(aminomethyl)thiophen-3-yl]phenyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-(5-ethylthiophen-3-yl)-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one

C36H36N12O2S2 — CID 158493779

IUPAC6-amino-9-[[4-[5-(aminomethyl)thiophen-3-yl]phenyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-(5-ethylthiophen-3-yl)-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one
SMILESCCc1cc(-c2ccc(Cn3c(=O)[nH]c4c(N)nc(C)nc43)cn2)cs1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(-c4csc(CN)c4)cc3)c2n1
InChIInChI=1S/2C18H18N6OS/c1-10-21-16(20)15-17(22-10)24(18(25)23-15)8-11-2-4-12(5-3-11)13-6-14(7-19)26-9-13;1-3-13-6-12(9-26-13)14-5-4-11(7-20-14)8-24-17-15(23-18(24)25)16(19)21-10(2)22-17/h2-6,9H,7-8,19H2,1H3,(H,23,25)(H2,20,21,22);4-7,9H,3,8H2,1-2H3,(H,23,25)(H2,19,21,22)
InChIKeyHJAHJUZTBXHAEE-UHFFFAOYSA-N
MW732.90 g/mol
LogP4.99
Rot. Bonds8

About 6-amino-9-[[4-[5-(aminomethyl)thiophen-3-yl]phenyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-(5-ethylthiophen-3-yl)-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one

6-amino-9-[[4-[5-(aminomethyl)thiophen-3-yl]phenyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-(5-ethylthiophen-3-yl)-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one (PubChem CID 158493779) has the molecular formula C36H36N12O2S2 and a molecular weight of 732.90 g/mol. Its IUPAC name is 6-amino-9-[[4-[5-(aminomethyl)thiophen-3-yl]phenyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-(5-ethylthiophen-3-yl)-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[[4-[5-(aminomethyl)thiophen-3-yl]phenyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-(5-ethylthiophen-3-yl)-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one
PubChem CID158493779
Molecular FormulaC36H36N12O2S2
Molecular Weight732.90 g/mol
Exact Mass732.25
IUPAC Name6-amino-9-[[4-[5-(aminomethyl)thiophen-3-yl]phenyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-(5-ethylthiophen-3-yl)-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one
SMILESCCc1cc(-c2ccc(Cn3c(=O)[nH]c4c(N)nc(C)nc43)cn2)cs1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(-c4csc(CN)c4)cc3)c2n1
InChIInChI=1S/2C18H18N6OS/c1-10-21-16(20)15-17(22-10)24(18(25)23-15)8-11-2-4-12(5-3-11)13-6-14(7-19)26-9-13;1-3-13-6-12(9-26-13)14-5-4-11(7-20-14)8-24-17-15(23-18(24)25)16(19)21-10(2)22-17/h2-6,9H,7-8,19H2,1H3,(H,23,25)(H2,20,21,22);4-7,9H,3,8H2,1-2H3,(H,23,25)(H2,19,21,22)
InChIKeyHJAHJUZTBXHAEE-UHFFFAOYSA-N
XLogP4.99
TPSA218.09 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.90
LogP ≤ 54.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 6-amino-9-[[4-[5-(aminomethyl)thiophen-3-yl]phenyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-(5-ethylthiophen-3-yl)-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[[4-[5-(aminomethyl)thiophen-3-yl]phenyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-(5-ethylthiophen-3-yl)-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one?
The IUPAC name of 6-amino-9-[[4-[5-(aminomethyl)thiophen-3-yl]phenyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-(5-ethylthiophen-3-yl)-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one (CID 158493779) is 6-amino-9-[[4-[5-(aminomethyl)thiophen-3-yl]phenyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-(5-ethylthiophen-3-yl)-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[[4-[5-(aminomethyl)thiophen-3-yl]phenyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-(5-ethylthiophen-3-yl)-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[[4-[5-(aminomethyl)thiophen-3-yl]phenyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-(5-ethylthiophen-3-yl)-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one is CCc1cc(-c2ccc(Cn3c(=O)[nH]c4c(N)nc(C)nc43)cn2)cs1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(-c4csc(CN)c4)cc3)c2n1.
What is the InChIKey of 6-amino-9-[[4-[5-(aminomethyl)thiophen-3-yl]phenyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-(5-ethylthiophen-3-yl)-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one?
The InChIKey is HJAHJUZTBXHAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H18N6OS/c1-10-21-16(20)15-17(22-10)24(18(25)23-15)8-11-2-4-12(5-3-11)13-6-14(7-19)26-9-13;1-3-13-6-12(9-26-13)14-5-4-11(7-20-14)8-24-17-15(23-18(24)25)16(19)21-10(2)22-17/h2-6,9H,7-8,19H2,1H3,(H,23,25)(H2,20,21,22);4-7,9H,3,8H2,1-2H3,(H,23,25)(H2,19,21,22).
What are the key properties of 6-amino-9-[[4-[5-(aminomethyl)thiophen-3-yl]phenyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-(5-ethylthiophen-3-yl)-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one?
6-amino-9-[[4-[5-(aminomethyl)thiophen-3-yl]phenyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-(5-ethylthiophen-3-yl)-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one has a molecular weight of 732.90 g/mol, XLogP of 4.99, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[4-[5-(aminomethyl)thiophen-3-yl]phenyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-(5-ethylthiophen-3-yl)-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one is sourced from PubChem (CID 158493779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).