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

C28H29BrN8O2 — CID 66611987

IUPACN-[5-bromo-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-(oxan-2-yl)indazol-4-amine
SMILESCc1nc(-c2cc(Br)cnc2Nc2cccc3c2cnn3C2CCCCO2)c2ncn(C3CCCCO3)c2n1
InChIInChI=1S/C28H29BrN8O2/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)
InChIKeyBPDIPQJYNOMIRJ-UHFFFAOYSA-N
MW589.50 g/mol
LogP6.45
Rot. Bonds5

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

N-[5-bromo-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-(oxan-2-yl)indazol-4-amine (PubChem CID 66611987) has the molecular formula C28H29BrN8O2 and a molecular weight of 589.50 g/mol. Its IUPAC name is N-[5-bromo-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-(oxan-2-yl)indazol-4-amine.

Molecular Properties

Compound NameN-[5-bromo-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-(oxan-2-yl)indazol-4-amine
PubChem CID66611987
Molecular FormulaC28H29BrN8O2
Molecular Weight589.50 g/mol
Exact Mass588.16
IUPAC NameN-[5-bromo-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-(oxan-2-yl)indazol-4-amine
SMILESCc1nc(-c2cc(Br)cnc2Nc2cccc3c2cnn3C2CCCCO2)c2ncn(C3CCCCO3)c2n1
InChIInChI=1S/C28H29BrN8O2/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)
InChIKeyBPDIPQJYNOMIRJ-UHFFFAOYSA-N
XLogP6.45
TPSA104.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.50
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-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-bromo-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-(oxan-2-yl)indazol-4-amine (CID 66611987) is N-[5-bromo-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-bromo-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-bromo-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-(oxan-2-yl)indazol-4-amine is Cc1nc(-c2cc(Br)cnc2Nc2cccc3c2cnn3C2CCCCO2)c2ncn(C3CCCCO3)c2n1.
What is the InChIKey of N-[5-bromo-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-(oxan-2-yl)indazol-4-amine?
The InChIKey is BPDIPQJYNOMIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN8O2/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-bromo-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-(oxan-2-yl)indazol-4-amine?
N-[5-bromo-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-(oxan-2-yl)indazol-4-amine has a molecular weight of 589.50 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-(oxan-2-yl)indazol-4-amine is sourced from PubChem (CID 66611987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).