N-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-[(6-aminopurin-9-yl)methyl]-1H-indol-2-yl]methyl]-3-methylpyridazine-4-carboxamide

C28H28N10O2 — CID 129244001

IUPACN-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-[(6-aminopurin-9-yl)methyl]-1H-indol-2-yl]methyl]-3-methylpyridazine-4-carboxamide
SMILESCC(=O)N1CC=C(c2cc(Cn3cnc4c(N)ncnc43)c3[nH]c(CNC(=O)c4ccnnc4C)cc3c2)CC1
InChIInChI=1S/C28H28N10O2/c1-16-23(3-6-34-36-16)28(40)30-12-22-11-20-9-19(18-4-7-37(8-5-18)17(2)39)10-21(24(20)35-22)13-38-15-33-25-26(29)31-14-32-27(25)38/h3-4,6,9-11,14-15,35H,5,7-8,12-13H2,1-2H3,(H,30,40)(H2,29,31,32)
InChIKeySBEPBXIJMMMAHI-UHFFFAOYSA-N
MW536.60 g/mol
LogP2.60
Rot. Bonds6

About N-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-[(6-aminopurin-9-yl)methyl]-1H-indol-2-yl]methyl]-3-methylpyridazine-4-carboxamide

N-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-[(6-aminopurin-9-yl)methyl]-1H-indol-2-yl]methyl]-3-methylpyridazine-4-carboxamide (PubChem CID 129244001) has the molecular formula C28H28N10O2 and a molecular weight of 536.60 g/mol. Its IUPAC name is N-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-[(6-aminopurin-9-yl)methyl]-1H-indol-2-yl]methyl]-3-methylpyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-[(6-aminopurin-9-yl)methyl]-1H-indol-2-yl]methyl]-3-methylpyridazine-4-carboxamide
PubChem CID129244001
Molecular FormulaC28H28N10O2
Molecular Weight536.60 g/mol
Exact Mass536.24
IUPAC NameN-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-[(6-aminopurin-9-yl)methyl]-1H-indol-2-yl]methyl]-3-methylpyridazine-4-carboxamide
SMILESCC(=O)N1CC=C(c2cc(Cn3cnc4c(N)ncnc43)c3[nH]c(CNC(=O)c4ccnnc4C)cc3c2)CC1
InChIInChI=1S/C28H28N10O2/c1-16-23(3-6-34-36-16)28(40)30-12-22-11-20-9-19(18-4-7-37(8-5-18)17(2)39)10-21(24(20)35-22)13-38-15-33-25-26(29)31-14-32-27(25)38/h3-4,6,9-11,14-15,35H,5,7-8,12-13H2,1-2H3,(H,30,40)(H2,29,31,32)
InChIKeySBEPBXIJMMMAHI-UHFFFAOYSA-N
XLogP2.60
TPSA160.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.60
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-[(6-aminopurin-9-yl)methyl]-1H-indol-2-yl]methyl]-3-methylpyridazine-4-carboxamide with MolForge

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Related Compounds

N-[[7-[(6-aminopurin-9-yl)methyl]-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-2-yl]methyl]-3-methylpyridazine-4-carboxamide
CID 129244454
N-[[7-[(6-aminopurin-9-yl)methyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-2-yl]methyl]-3,6-dimethylpyridazine-4-carboxamide
CID 129244338
N-[[7-[(6-aminopurin-9-yl)methyl]-5-(4,4-difluorocyclohexen-1-yl)-1H-indol-2-yl]methyl]-4-cyano-2-methylbenzamide
CID 129244629
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-methylbenzamide
CID 129244563
N-[[7-[(6-aminopurin-9-yl)methyl]-5-(3-methoxyphenyl)-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 129244323
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-fluorobenzamide
CID 129243958
N-[[7-[(6-aminopurin-9-yl)methyl]-5-[3-(dimethylcarbamoyl)phenyl]-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 129244364
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]butanamide
CID 129244077
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-cyanobenzamide
CID 129244569
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1H-indazole-5-carboxamide
CID 129244743
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1,2,3-trimethylindole-5-carboxamide
CID 129244036
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1H-indazole-6-carboxamide
CID 129244550

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-[(6-aminopurin-9-yl)methyl]-1H-indol-2-yl]methyl]-3-methylpyridazine-4-carboxamide?
The IUPAC name of N-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-[(6-aminopurin-9-yl)methyl]-1H-indol-2-yl]methyl]-3-methylpyridazine-4-carboxamide (CID 129244001) is N-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-[(6-aminopurin-9-yl)methyl]-1H-indol-2-yl]methyl]-3-methylpyridazine-4-carboxamide.
What is the SMILES notation for N-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-[(6-aminopurin-9-yl)methyl]-1H-indol-2-yl]methyl]-3-methylpyridazine-4-carboxamide?
The canonical SMILES for N-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-[(6-aminopurin-9-yl)methyl]-1H-indol-2-yl]methyl]-3-methylpyridazine-4-carboxamide is CC(=O)N1CC=C(c2cc(Cn3cnc4c(N)ncnc43)c3[nH]c(CNC(=O)c4ccnnc4C)cc3c2)CC1.
What is the InChIKey of N-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-[(6-aminopurin-9-yl)methyl]-1H-indol-2-yl]methyl]-3-methylpyridazine-4-carboxamide?
The InChIKey is SBEPBXIJMMMAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N10O2/c1-16-23(3-6-34-36-16)28(40)30-12-22-11-20-9-19(18-4-7-37(8-5-18)17(2)39)10-21(24(20)35-22)13-38-15-33-25-26(29)31-14-32-27(25)38/h3-4,6,9-11,14-15,35H,5,7-8,12-13H2,1-2H3,(H,30,40)(H2,29,31,32).
What are the key properties of N-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-[(6-aminopurin-9-yl)methyl]-1H-indol-2-yl]methyl]-3-methylpyridazine-4-carboxamide?
N-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-[(6-aminopurin-9-yl)methyl]-1H-indol-2-yl]methyl]-3-methylpyridazine-4-carboxamide has a molecular weight of 536.60 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-[(6-aminopurin-9-yl)methyl]-1H-indol-2-yl]methyl]-3-methylpyridazine-4-carboxamide is sourced from PubChem (CID 129244001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).