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

C21H21N7O — CID 10110761

IUPACN-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)cc1C
InChIInChI=1S/C21H21N7O/c1-12-10-15(8-9-17(12)22-14(3)29)23-21-24-18-7-5-4-6-16(18)20(26-21)25-19-11-13(2)27-28-19/h4-11H,1-3H3,(H,22,29)(H3,23,24,25,26,27,28)
InChIKeyVEMRKZOCYKRFAD-UHFFFAOYSA-N
MW387.45 g/mol
LogP4.42
Rot. Bonds5

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

N-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetamide (PubChem CID 10110761) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is N-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetamide
PubChem CID10110761
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC NameN-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)cc1C
InChIInChI=1S/C21H21N7O/c1-12-10-15(8-9-17(12)22-14(3)29)23-21-24-18-7-5-4-6-16(18)20(26-21)25-19-11-13(2)27-28-19/h4-11H,1-3H3,(H,22,29)(H3,23,24,25,26,27,28)
InChIKeyVEMRKZOCYKRFAD-UHFFFAOYSA-N
XLogP4.42
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetamide (CID 10110761) is N-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)cc1C.
What is the InChIKey of N-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetamide?
The InChIKey is VEMRKZOCYKRFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O/c1-12-10-15(8-9-17(12)22-14(3)29)23-21-24-18-7-5-4-6-16(18)20(26-21)25-19-11-13(2)27-28-19/h4-11H,1-3H3,(H,22,29)(H3,23,24,25,26,27,28).
What are the key properties of N-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetamide?
N-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetamide has a molecular weight of 387.45 g/mol, XLogP of 4.42, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 10110761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).