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

C28H29ClN8O2 — CID 59548169

IUPACN-[5-chloro-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-(oxan-2-yl)indazol-4-amine
SMILESCc1nc(-c2cc(Cl)cnc2Nc2cccc3c2cnn3C2CCCCO2)c2ncn(C3CCCCO3)c2n1
InChIInChI=1S/C28H29ClN8O2/c1-17-33-25(26-28(34-17)36(16-31-26)23-9-2-4-11-38-23)19-13-18(29)14-30-27(19)35-21-7-6-8-22-20(21)15-32-37(22)24-10-3-5-12-39-24/h6-8,13-16,23-24H,2-5,9-12H2,1H3,(H,30,35)
InChIKeyAUQZEJVQNZPKSQ-UHFFFAOYSA-N
MW545.05 g/mol
LogP6.34
Rot. Bonds5

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

N-[5-chloro-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-(oxan-2-yl)indazol-4-amine (PubChem CID 59548169) has the molecular formula C28H29ClN8O2 and a molecular weight of 545.05 g/mol. Its IUPAC name is N-[5-chloro-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-(oxan-2-yl)indazol-4-amine.

Molecular Properties

Compound NameN-[5-chloro-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-(oxan-2-yl)indazol-4-amine
PubChem CID59548169
Molecular FormulaC28H29ClN8O2
Molecular Weight545.05 g/mol
Exact Mass544.21
IUPAC NameN-[5-chloro-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-(oxan-2-yl)indazol-4-amine
SMILESCc1nc(-c2cc(Cl)cnc2Nc2cccc3c2cnn3C2CCCCO2)c2ncn(C3CCCCO3)c2n1
InChIInChI=1S/C28H29ClN8O2/c1-17-33-25(26-28(34-17)36(16-31-26)23-9-2-4-11-38-23)19-13-18(29)14-30-27(19)35-21-7-6-8-22-20(21)15-32-37(22)24-10-3-5-12-39-24/h6-8,13-16,23-24H,2-5,9-12H2,1H3,(H,30,35)
InChIKeyAUQZEJVQNZPKSQ-UHFFFAOYSA-N
XLogP6.34
TPSA104.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.05
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

US9815842, Example 58
CID 118540084
US9815842, Example 45
CID 118540204
US9815842, Example 44
CID 118540220
1-[2-Chloro-7-(1-cyclopropyl-2-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 127050487
N4-(3-chloro-1H-indazol-4-yl)-N2-(3,5-dimorpholinophenyl)pyrimidine-2,4-diamine
CID 52945780
4-[3-[1-[(2-Chlorophenyl)methyl]pyrazol-4-yl]-2-methylimidazo[1,2-a]pyrazin-8-yl]morpholine
CID 67448095
8-(2-Chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]purine
CID 135156161
4-[2-(4-Chlorophenyl)-3-[1-(2-methoxyethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]morpholine
CID 155514050
6-chloro-3-(1H-indazol-5-yl)-N-(oxan-4-yl)imidazo[1,2-b]pyridazin-8-amine
CID 155533307
6-chloro-3-(1H-indazol-5-yl)-N-methyl-N-(4-morpholin-4-ylcyclohexyl)imidazo[1,2-b]pyridazin-8-amine
CID 155547079
(3R,4R)-4-N-[1-[2-[(3-chloro-1-methylindazol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]oxane-3,4-diamine
CID 162667443
N-(5-Chloro-3-(2-methyl-9H-purin-6-yl)pyridin-2-yl)-1H-indazol-4-amine
CID 49785168

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-(oxan-2-yl)indazol-4-amine?
The IUPAC name of N-[5-chloro-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-(oxan-2-yl)indazol-4-amine (CID 59548169) is N-[5-chloro-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-(oxan-2-yl)indazol-4-amine.
What is the SMILES notation for N-[5-chloro-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-(oxan-2-yl)indazol-4-amine?
The canonical SMILES for N-[5-chloro-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-(oxan-2-yl)indazol-4-amine is Cc1nc(-c2cc(Cl)cnc2Nc2cccc3c2cnn3C2CCCCO2)c2ncn(C3CCCCO3)c2n1.
What is the InChIKey of N-[5-chloro-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-(oxan-2-yl)indazol-4-amine?
The InChIKey is AUQZEJVQNZPKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN8O2/c1-17-33-25(26-28(34-17)36(16-31-26)23-9-2-4-11-38-23)19-13-18(29)14-30-27(19)35-21-7-6-8-22-20(21)15-32-37(22)24-10-3-5-12-39-24/h6-8,13-16,23-24H,2-5,9-12H2,1H3,(H,30,35).
What are the key properties of N-[5-chloro-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-(oxan-2-yl)indazol-4-amine?
N-[5-chloro-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-(oxan-2-yl)indazol-4-amine has a molecular weight of 545.05 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-(oxan-2-yl)indazol-4-amine is sourced from PubChem (CID 59548169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).