2-amino-1,7-dihydropurin-6-one;bis(5-methyl-1H-pyrimidine-2,4-dione);2-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)-7H-purin-6-amine

C30H27N17O5S — CID 157155148

IUPAC2-amino-1,7-dihydropurin-6-one;bis(5-methyl-1H-pyrimidine-2,4-dione);2-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)-7H-purin-6-amine
SMILESCc1c[nH]c(=O)[nH]c1=O.Cc1c[nH]c(=O)[nH]c1=O.Nc1nc(-n2cnc3c(-c4cccs4)ccnc32)nc2nc[nH]c12.Nc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C15H10N8S.C5H5N5O.2C5H6N2O2/c16-12-11-13(19-6-18-11)22-15(21-12)23-7-20-10-8(3-4-17-14(10)23)9-2-1-5-24-9;6-5-9-3-2(4(11)10-5)7-1-8-3;2*1-3-2-6-5(9)7-4(3)8/h1-7H,(H3,16,18,19,21,22);1H,(H4,6,7,8,9,10,11);2*2H,1H3,(H2,6,7,8,9)
InChIKeyALSHLUCDXRHGED-UHFFFAOYSA-N
MW737.73 g/mol
LogP0.37
Rot. Bonds2

About 2-amino-1,7-dihydropurin-6-one;bis(5-methyl-1H-pyrimidine-2,4-dione);2-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)-7H-purin-6-amine

2-amino-1,7-dihydropurin-6-one;bis(5-methyl-1H-pyrimidine-2,4-dione);2-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)-7H-purin-6-amine (PubChem CID 157155148) has the molecular formula C30H27N17O5S and a molecular weight of 737.73 g/mol. Its IUPAC name is 2-amino-1,7-dihydropurin-6-one;bis(5-methyl-1H-pyrimidine-2,4-dione);2-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)-7H-purin-6-amine.

Molecular Properties

Compound Name2-amino-1,7-dihydropurin-6-one;bis(5-methyl-1H-pyrimidine-2,4-dione);2-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)-7H-purin-6-amine
PubChem CID157155148
Molecular FormulaC30H27N17O5S
Molecular Weight737.73 g/mol
Exact Mass737.21
IUPAC Name2-amino-1,7-dihydropurin-6-one;bis(5-methyl-1H-pyrimidine-2,4-dione);2-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)-7H-purin-6-amine
SMILESCc1c[nH]c(=O)[nH]c1=O.Cc1c[nH]c(=O)[nH]c1=O.Nc1nc(-n2cnc3c(-c4cccs4)ccnc32)nc2nc[nH]c12.Nc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C15H10N8S.C5H5N5O.2C5H6N2O2/c16-12-11-13(19-6-18-11)22-15(21-12)23-7-20-10-8(3-4-17-14(10)23)9-2-1-5-24-9;6-5-9-3-2(4(11)10-5)7-1-8-3;2*1-3-2-6-5(9)7-4(3)8/h1-7H,(H3,16,18,19,21,22);1H,(H4,6,7,8,9,10,11);2*2H,1H3,(H2,6,7,8,9)
InChIKeyALSHLUCDXRHGED-UHFFFAOYSA-N
XLogP0.37
TPSA343.08 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.73
LogP ≤ 50.37
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Analyze 2-amino-1,7-dihydropurin-6-one;bis(5-methyl-1H-pyrimidine-2,4-dione);2-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)-7H-purin-6-amine with MolForge

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Related Compounds

6-pyridin-2-yl-N-thiophen-2-ylimidazo[1,2-a]pyridine-2-carboxamide
CID 155551480
N-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-3-methylimidazole-4-carboxamide
CID 44523946
N-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-5-methylpyrazine-2-carboxamide
CID 44523951
N-[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-methylimidazole-4-carboxamide
CID 44530848
N-[(3S)-piperidin-3-yl]-2-thiophen-2-yl-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 49836037
3H-Imidazo[4,5-b]pyridine-7-carboxamide, N-(3S)-3-piperidinyl-2-(2-thienyl)-
CID 49855487
N-(piperidin-3-ylmethyl)-2-thiophen-2-yl-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 49855488
N-[[(3R)-piperidin-3-yl]methyl]-2-thiophen-2-yl-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 49855678
N-[[(3S)-piperidin-3-yl]methyl]-2-thiophen-2-yl-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 49855679
N-[2-[(3R)-piperidin-3-yl]ethyl]-2-thiophen-2-yl-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 49855680
N-[2-[(3S)-piperidin-3-yl]ethyl]-2-thiophen-2-yl-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 49855681
N-(piperidin-2-ylmethyl)-2-thiophen-2-yl-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 49855877

Frequently Asked Questions

What is the IUPAC name of 2-amino-1,7-dihydropurin-6-one;bis(5-methyl-1H-pyrimidine-2,4-dione);2-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)-7H-purin-6-amine?
The IUPAC name of 2-amino-1,7-dihydropurin-6-one;bis(5-methyl-1H-pyrimidine-2,4-dione);2-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)-7H-purin-6-amine (CID 157155148) is 2-amino-1,7-dihydropurin-6-one;bis(5-methyl-1H-pyrimidine-2,4-dione);2-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)-7H-purin-6-amine.
What is the SMILES notation for 2-amino-1,7-dihydropurin-6-one;bis(5-methyl-1H-pyrimidine-2,4-dione);2-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)-7H-purin-6-amine?
The canonical SMILES for 2-amino-1,7-dihydropurin-6-one;bis(5-methyl-1H-pyrimidine-2,4-dione);2-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)-7H-purin-6-amine is Cc1c[nH]c(=O)[nH]c1=O.Cc1c[nH]c(=O)[nH]c1=O.Nc1nc(-n2cnc3c(-c4cccs4)ccnc32)nc2nc[nH]c12.Nc1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-amino-1,7-dihydropurin-6-one;bis(5-methyl-1H-pyrimidine-2,4-dione);2-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)-7H-purin-6-amine?
The InChIKey is ALSHLUCDXRHGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N8S.C5H5N5O.2C5H6N2O2/c16-12-11-13(19-6-18-11)22-15(21-12)23-7-20-10-8(3-4-17-14(10)23)9-2-1-5-24-9;6-5-9-3-2(4(11)10-5)7-1-8-3;2*1-3-2-6-5(9)7-4(3)8/h1-7H,(H3,16,18,19,21,22);1H,(H4,6,7,8,9,10,11);2*2H,1H3,(H2,6,7,8,9).
What are the key properties of 2-amino-1,7-dihydropurin-6-one;bis(5-methyl-1H-pyrimidine-2,4-dione);2-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)-7H-purin-6-amine?
2-amino-1,7-dihydropurin-6-one;bis(5-methyl-1H-pyrimidine-2,4-dione);2-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)-7H-purin-6-amine has a molecular weight of 737.73 g/mol, XLogP of 0.37, 2 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1,7-dihydropurin-6-one;bis(5-methyl-1H-pyrimidine-2,4-dione);2-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)-7H-purin-6-amine is sourced from PubChem (CID 157155148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).