N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1H-indazole-5-carboxamide

C23H18ClN9O — CID 129244743

IUPACN-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1H-indazole-5-carboxamide
SMILESNc1ncnc2c1ncn2Cc1cc(Cl)cc2cc(CNC(=O)c3ccc4[nH]ncc4c3)[nH]c12
InChIInChI=1S/C23H18ClN9O/c24-16-4-13-6-17(8-26-23(34)12-1-2-18-14(3-12)7-30-32-18)31-19(13)15(5-16)9-33-11-29-20-21(25)27-10-28-22(20)33/h1-7,10-11,31H,8-9H2,(H,26,34)(H,30,32)(H2,25,27,28)
InChIKeyXQBGVBRJWYMIKN-UHFFFAOYSA-N
MW471.91 g/mol
LogP3.40
Rot. Bonds5

About N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1H-indazole-5-carboxamide

N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1H-indazole-5-carboxamide (PubChem CID 129244743) has the molecular formula C23H18ClN9O and a molecular weight of 471.91 g/mol. Its IUPAC name is N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1H-indazole-5-carboxamide
PubChem CID129244743
Molecular FormulaC23H18ClN9O
Molecular Weight471.91 g/mol
Exact Mass471.13
IUPAC NameN-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1H-indazole-5-carboxamide
SMILESNc1ncnc2c1ncn2Cc1cc(Cl)cc2cc(CNC(=O)c3ccc4[nH]ncc4c3)[nH]c12
InChIInChI=1S/C23H18ClN9O/c24-16-4-13-6-17(8-26-23(34)12-1-2-18-14(3-12)7-30-32-18)31-19(13)15(5-16)9-33-11-29-20-21(25)27-10-28-22(20)33/h1-7,10-11,31H,8-9H2,(H,26,34)(H,30,32)(H2,25,27,28)
InChIKeyXQBGVBRJWYMIKN-UHFFFAOYSA-N
XLogP3.40
TPSA143.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.91
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1H-indazole-5-carboxamide?
The IUPAC name of N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1H-indazole-5-carboxamide (CID 129244743) is N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1H-indazole-5-carboxamide?
The canonical SMILES for N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1H-indazole-5-carboxamide is Nc1ncnc2c1ncn2Cc1cc(Cl)cc2cc(CNC(=O)c3ccc4[nH]ncc4c3)[nH]c12.
What is the InChIKey of N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1H-indazole-5-carboxamide?
The InChIKey is XQBGVBRJWYMIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN9O/c24-16-4-13-6-17(8-26-23(34)12-1-2-18-14(3-12)7-30-32-18)31-19(13)15(5-16)9-33-11-29-20-21(25)27-10-28-22(20)33/h1-7,10-11,31H,8-9H2,(H,26,34)(H,30,32)(H2,25,27,28).
What are the key properties of N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1H-indazole-5-carboxamide?
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1H-indazole-5-carboxamide has a molecular weight of 471.91 g/mol, XLogP of 3.40, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1H-indazole-5-carboxamide is sourced from PubChem (CID 129244743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).