N-[(6-chloro-3-pyridinyl)-[9-(1H-indazol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]purin-8-yl]methyl]-9-(1H-indazol-6-yl)purin-2-amine

C37H33ClN16O — CID 123244934

IUPACN-[(6-chloro-3-pyridinyl)-[9-(1H-indazol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]purin-8-yl]methyl]-9-(1H-indazol-6-yl)purin-2-amine
SMILESCOCCN1CCN(c2ncc3nc(C(Nc4ncc5ncn(-c6ccc7cn[nH]c7c6)c5n4)c4ccc(Cl)nc4)n(-c4ccc5[nH]ncc5c4)c3n2)CC1
InChIInChI=1S/C37H33ClN16O/c1-55-13-12-51-8-10-52(11-9-51)37-41-20-30-34(48-37)54(26-5-6-27-24(14-26)18-44-49-27)35(45-30)32(23-3-7-31(38)39-16-23)46-36-40-19-29-33(47-36)53(21-42-29)25-4-2-22-17-43-50-28(22)15-25/h2-7,14-21,32H,8-13H2,1H3,(H,43,50)(H,44,49)(H,40,46,47)
InChIKeyDLNFMTCMSFUBFC-UHFFFAOYSA-N
MW753.24 g/mol
LogP4.72
Rot. Bonds10

About N-[(6-chloro-3-pyridinyl)-[9-(1H-indazol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]purin-8-yl]methyl]-9-(1H-indazol-6-yl)purin-2-amine

N-[(6-chloro-3-pyridinyl)-[9-(1H-indazol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]purin-8-yl]methyl]-9-(1H-indazol-6-yl)purin-2-amine (PubChem CID 123244934) has the molecular formula C37H33ClN16O and a molecular weight of 753.24 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)-[9-(1H-indazol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]purin-8-yl]methyl]-9-(1H-indazol-6-yl)purin-2-amine.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)-[9-(1H-indazol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]purin-8-yl]methyl]-9-(1H-indazol-6-yl)purin-2-amine
PubChem CID123244934
Molecular FormulaC37H33ClN16O
Molecular Weight753.24 g/mol
Exact Mass752.27
IUPAC NameN-[(6-chloro-3-pyridinyl)-[9-(1H-indazol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]purin-8-yl]methyl]-9-(1H-indazol-6-yl)purin-2-amine
SMILESCOCCN1CCN(c2ncc3nc(C(Nc4ncc5ncn(-c6ccc7cn[nH]c7c6)c5n4)c4ccc(Cl)nc4)n(-c4ccc5[nH]ncc5c4)c3n2)CC1
InChIInChI=1S/C37H33ClN16O/c1-55-13-12-51-8-10-52(11-9-51)37-41-20-30-34(48-37)54(26-5-6-27-24(14-26)18-44-49-27)35(45-30)32(23-3-7-31(38)39-16-23)46-36-40-19-29-33(47-36)53(21-42-29)25-4-2-22-17-43-50-28(22)15-25/h2-7,14-21,32H,8-13H2,1H3,(H,43,50)(H,44,49)(H,40,46,47)
InChIKeyDLNFMTCMSFUBFC-UHFFFAOYSA-N
XLogP4.72
TPSA185.19 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.24
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[(6-chloro-3-pyridinyl)-[9-(1H-indazol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]purin-8-yl]methyl]-9-(1H-indazol-6-yl)purin-2-amine with MolForge

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Related Compounds

N-(1-(1-((2-Chloro-6-methylpyridin-4-yl)methyl)-1H-imidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl)-4-(2-oxo-1,2-dihydroquinazolin-3(4H)-yl)piperidine-1-carboxamide
CID 11422298
7-[2-chloro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 49836540
6-(1H-indazol-6-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine
CID 156012031
6-chloro-3-(1H-indazol-5-yl)-N-methyl-N-(4-morpholin-4-ylcyclohexyl)imidazo[1,2-b]pyridazin-8-amine
CID 155547079
N-[4-[[6-chloro-3-(1H-indazol-5-yl)imidazo[1,2-b]pyridazin-8-yl]amino]cyclohexyl]-2-morpholin-4-ylacetamide
CID 155560180
6-(1H-indazol-6-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine
CID 156014308
2-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)-7H-purin-6-amine
CID 162666390
4-[3-[(4-chlorophenyl)methyl]-2-(3-methyl-2H-indazol-5-yl)imidazo[1,2-a]pyrazin-6-yl]morpholine
CID 171352943
US10214519, Example 23
CID 134371748
US10214519, Example 117
CID 134371826
US10214519, Example 121
CID 134371845
US10214519, Example 120
CID 134371855

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)-[9-(1H-indazol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]purin-8-yl]methyl]-9-(1H-indazol-6-yl)purin-2-amine?
The IUPAC name of N-[(6-chloro-3-pyridinyl)-[9-(1H-indazol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]purin-8-yl]methyl]-9-(1H-indazol-6-yl)purin-2-amine (CID 123244934) is N-[(6-chloro-3-pyridinyl)-[9-(1H-indazol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]purin-8-yl]methyl]-9-(1H-indazol-6-yl)purin-2-amine.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)-[9-(1H-indazol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]purin-8-yl]methyl]-9-(1H-indazol-6-yl)purin-2-amine?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)-[9-(1H-indazol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]purin-8-yl]methyl]-9-(1H-indazol-6-yl)purin-2-amine is COCCN1CCN(c2ncc3nc(C(Nc4ncc5ncn(-c6ccc7cn[nH]c7c6)c5n4)c4ccc(Cl)nc4)n(-c4ccc5[nH]ncc5c4)c3n2)CC1.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)-[9-(1H-indazol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]purin-8-yl]methyl]-9-(1H-indazol-6-yl)purin-2-amine?
The InChIKey is DLNFMTCMSFUBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33ClN16O/c1-55-13-12-51-8-10-52(11-9-51)37-41-20-30-34(48-37)54(26-5-6-27-24(14-26)18-44-49-27)35(45-30)32(23-3-7-31(38)39-16-23)46-36-40-19-29-33(47-36)53(21-42-29)25-4-2-22-17-43-50-28(22)15-25/h2-7,14-21,32H,8-13H2,1H3,(H,43,50)(H,44,49)(H,40,46,47).
What are the key properties of N-[(6-chloro-3-pyridinyl)-[9-(1H-indazol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]purin-8-yl]methyl]-9-(1H-indazol-6-yl)purin-2-amine?
N-[(6-chloro-3-pyridinyl)-[9-(1H-indazol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]purin-8-yl]methyl]-9-(1H-indazol-6-yl)purin-2-amine has a molecular weight of 753.24 g/mol, XLogP of 4.72, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)-[9-(1H-indazol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]purin-8-yl]methyl]-9-(1H-indazol-6-yl)purin-2-amine is sourced from PubChem (CID 123244934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).