[3-[(6-ethylpyrimidin-4-yl)amino]azetidin-1-yl]-(5-methyl-1H-indazol-7-yl)methanone

C18H20N6O — CID 167967823

IUPAC[3-[(6-ethylpyrimidin-4-yl)amino]azetidin-1-yl]-(5-methyl-1H-indazol-7-yl)methanone
SMILESCCc1cc(NC2CN(C(=O)c3cc(C)cc4cn[nH]c34)C2)ncn1
InChIInChI=1S/C18H20N6O/c1-3-13-6-16(20-10-19-13)22-14-8-24(9-14)18(25)15-5-11(2)4-12-7-21-23-17(12)15/h4-7,10,14H,3,8-9H2,1-2H3,(H,21,23)(H,19,20,22)
InChIKeyQJYQPEBYBBENJI-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.16
Rot. Bonds4

About [3-[(6-ethylpyrimidin-4-yl)amino]azetidin-1-yl]-(5-methyl-1H-indazol-7-yl)methanone

[3-[(6-ethylpyrimidin-4-yl)amino]azetidin-1-yl]-(5-methyl-1H-indazol-7-yl)methanone (PubChem CID 167967823) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is [3-[(6-ethylpyrimidin-4-yl)amino]azetidin-1-yl]-(5-methyl-1H-indazol-7-yl)methanone.

Molecular Properties

Compound Name[3-[(6-ethylpyrimidin-4-yl)amino]azetidin-1-yl]-(5-methyl-1H-indazol-7-yl)methanone
PubChem CID167967823
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name[3-[(6-ethylpyrimidin-4-yl)amino]azetidin-1-yl]-(5-methyl-1H-indazol-7-yl)methanone
SMILESCCc1cc(NC2CN(C(=O)c3cc(C)cc4cn[nH]c34)C2)ncn1
InChIInChI=1S/C18H20N6O/c1-3-13-6-16(20-10-19-13)22-14-8-24(9-14)18(25)15-5-11(2)4-12-7-21-23-17(12)15/h4-7,10,14H,3,8-9H2,1-2H3,(H,21,23)(H,19,20,22)
InChIKeyQJYQPEBYBBENJI-UHFFFAOYSA-N
XLogP2.16
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(6-ethylpyrimidin-4-yl)amino]azetidin-1-yl]-(5-methyl-1H-indazol-7-yl)methanone?
The IUPAC name of [3-[(6-ethylpyrimidin-4-yl)amino]azetidin-1-yl]-(5-methyl-1H-indazol-7-yl)methanone (CID 167967823) is [3-[(6-ethylpyrimidin-4-yl)amino]azetidin-1-yl]-(5-methyl-1H-indazol-7-yl)methanone.
What is the SMILES notation for [3-[(6-ethylpyrimidin-4-yl)amino]azetidin-1-yl]-(5-methyl-1H-indazol-7-yl)methanone?
The canonical SMILES for [3-[(6-ethylpyrimidin-4-yl)amino]azetidin-1-yl]-(5-methyl-1H-indazol-7-yl)methanone is CCc1cc(NC2CN(C(=O)c3cc(C)cc4cn[nH]c34)C2)ncn1.
What is the InChIKey of [3-[(6-ethylpyrimidin-4-yl)amino]azetidin-1-yl]-(5-methyl-1H-indazol-7-yl)methanone?
The InChIKey is QJYQPEBYBBENJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-3-13-6-16(20-10-19-13)22-14-8-24(9-14)18(25)15-5-11(2)4-12-7-21-23-17(12)15/h4-7,10,14H,3,8-9H2,1-2H3,(H,21,23)(H,19,20,22).
What are the key properties of [3-[(6-ethylpyrimidin-4-yl)amino]azetidin-1-yl]-(5-methyl-1H-indazol-7-yl)methanone?
[3-[(6-ethylpyrimidin-4-yl)amino]azetidin-1-yl]-(5-methyl-1H-indazol-7-yl)methanone has a molecular weight of 336.40 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(6-ethylpyrimidin-4-yl)amino]azetidin-1-yl]-(5-methyl-1H-indazol-7-yl)methanone is sourced from PubChem (CID 167967823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).