6-[6-[2-(1H-indol-6-yl)ethylamino]pyrimidin-4-yl]-1-methyl-2H-indazol-3-one

C22H20N6O — CID 151995982

IUPAC6-[6-[2-(1H-indol-6-yl)ethylamino]pyrimidin-4-yl]-1-methyl-2H-indazol-3-one
SMILESCn1[nH]c(=O)c2ccc(-c3cc(NCCc4ccc5cc[nH]c5c4)ncn3)cc21
InChIInChI=1S/C22H20N6O/c1-28-20-11-16(4-5-17(20)22(29)27-28)19-12-21(26-13-25-19)24-8-6-14-2-3-15-7-9-23-18(15)10-14/h2-5,7,9-13,23H,6,8H2,1H3,(H,27,29)(H,24,25,26)
InChIKeyUFRGGPFEDQVXFO-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.46
Rot. Bonds5

About 6-[6-[2-(1H-indol-6-yl)ethylamino]pyrimidin-4-yl]-1-methyl-2H-indazol-3-one

6-[6-[2-(1H-indol-6-yl)ethylamino]pyrimidin-4-yl]-1-methyl-2H-indazol-3-one (PubChem CID 151995982) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is 6-[6-[2-(1H-indol-6-yl)ethylamino]pyrimidin-4-yl]-1-methyl-2H-indazol-3-one.

Molecular Properties

Compound Name6-[6-[2-(1H-indol-6-yl)ethylamino]pyrimidin-4-yl]-1-methyl-2H-indazol-3-one
PubChem CID151995982
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name6-[6-[2-(1H-indol-6-yl)ethylamino]pyrimidin-4-yl]-1-methyl-2H-indazol-3-one
SMILESCn1[nH]c(=O)c2ccc(-c3cc(NCCc4ccc5cc[nH]c5c4)ncn3)cc21
InChIInChI=1S/C22H20N6O/c1-28-20-11-16(4-5-17(20)22(29)27-28)19-12-21(26-13-25-19)24-8-6-14-2-3-15-7-9-23-18(15)10-14/h2-5,7,9-13,23H,6,8H2,1H3,(H,27,29)(H,24,25,26)
InChIKeyUFRGGPFEDQVXFO-UHFFFAOYSA-N
XLogP3.46
TPSA91.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[6-[2-(1H-indol-6-yl)ethylamino]pyrimidin-4-yl]-1-methyl-2H-indazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[6-[2-(1H-indol-6-yl)ethylamino]pyrimidin-4-yl]-1-methyl-2H-indazol-3-one?
The IUPAC name of 6-[6-[2-(1H-indol-6-yl)ethylamino]pyrimidin-4-yl]-1-methyl-2H-indazol-3-one (CID 151995982) is 6-[6-[2-(1H-indol-6-yl)ethylamino]pyrimidin-4-yl]-1-methyl-2H-indazol-3-one.
What is the SMILES notation for 6-[6-[2-(1H-indol-6-yl)ethylamino]pyrimidin-4-yl]-1-methyl-2H-indazol-3-one?
The canonical SMILES for 6-[6-[2-(1H-indol-6-yl)ethylamino]pyrimidin-4-yl]-1-methyl-2H-indazol-3-one is Cn1[nH]c(=O)c2ccc(-c3cc(NCCc4ccc5cc[nH]c5c4)ncn3)cc21.
What is the InChIKey of 6-[6-[2-(1H-indol-6-yl)ethylamino]pyrimidin-4-yl]-1-methyl-2H-indazol-3-one?
The InChIKey is UFRGGPFEDQVXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O/c1-28-20-11-16(4-5-17(20)22(29)27-28)19-12-21(26-13-25-19)24-8-6-14-2-3-15-7-9-23-18(15)10-14/h2-5,7,9-13,23H,6,8H2,1H3,(H,27,29)(H,24,25,26).
What are the key properties of 6-[6-[2-(1H-indol-6-yl)ethylamino]pyrimidin-4-yl]-1-methyl-2H-indazol-3-one?
6-[6-[2-(1H-indol-6-yl)ethylamino]pyrimidin-4-yl]-1-methyl-2H-indazol-3-one has a molecular weight of 384.44 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[2-(1H-indol-6-yl)ethylamino]pyrimidin-4-yl]-1-methyl-2H-indazol-3-one is sourced from PubChem (CID 151995982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).