methyl 2-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetate

C22H22N6O2 — CID 10222755

IUPACmethyl 2-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Nc2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)cc1C
InChIInChI=1S/C22H22N6O2/c1-13-10-16(9-8-15(13)12-20(29)30-3)23-22-24-18-7-5-4-6-17(18)21(26-22)25-19-11-14(2)27-28-19/h4-11H,12H2,1-3H3,(H3,23,24,25,26,27,28)
InChIKeySJWFIFWXOATTKN-UHFFFAOYSA-N
MW402.46 g/mol
LogP4.17
Rot. Bonds6

About methyl 2-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetate

methyl 2-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetate (PubChem CID 10222755) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is methyl 2-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetate
PubChem CID10222755
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Namemethyl 2-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Nc2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)cc1C
InChIInChI=1S/C22H22N6O2/c1-13-10-16(9-8-15(13)12-20(29)30-3)23-22-24-18-7-5-4-6-17(18)21(26-22)25-19-11-14(2)27-28-19/h4-11H,12H2,1-3H3,(H3,23,24,25,26,27,28)
InChIKeySJWFIFWXOATTKN-UHFFFAOYSA-N
XLogP4.17
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetate 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 methyl 2-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetate (CID 10222755) is methyl 2-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetate is COC(=O)Cc1ccc(Nc2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)cc1C.
What is the InChIKey of methyl 2-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetate?
The InChIKey is SJWFIFWXOATTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-13-10-16(9-8-15(13)12-20(29)30-3)23-22-24-18-7-5-4-6-17(18)21(26-22)25-19-11-14(2)27-28-19/h4-11H,12H2,1-3H3,(H3,23,24,25,26,27,28).
What are the key properties of methyl 2-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetate?
methyl 2-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetate has a molecular weight of 402.46 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetate is sourced from PubChem (CID 10222755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).