N-(2-amino-4-fluorophenyl)-4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzamide

C22H21FN8O — CID 166810140

IUPACN-(2-amino-4-fluorophenyl)-4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzamide
SMILESCc1cc(Nc2ccnc(NCc3ccc(C(=O)Nc4ccc(F)cc4N)cc3)n2)n[nH]1
InChIInChI=1S/C22H21FN8O/c1-13-10-20(31-30-13)28-19-8-9-25-22(29-19)26-12-14-2-4-15(5-3-14)21(32)27-18-7-6-16(23)11-17(18)24/h2-11H,12,24H2,1H3,(H,27,32)(H3,25,26,28,29,30,31)
InChIKeyFFZSDOFSVMTNDG-UHFFFAOYSA-N
MW432.46 g/mol
LogP3.84
Rot. Bonds7

About N-(2-amino-4-fluorophenyl)-4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzamide

N-(2-amino-4-fluorophenyl)-4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzamide (PubChem CID 166810140) has the molecular formula C22H21FN8O and a molecular weight of 432.46 g/mol. Its IUPAC name is N-(2-amino-4-fluorophenyl)-4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-4-fluorophenyl)-4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzamide
PubChem CID166810140
Molecular FormulaC22H21FN8O
Molecular Weight432.46 g/mol
Exact Mass432.18
IUPAC NameN-(2-amino-4-fluorophenyl)-4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzamide
SMILESCc1cc(Nc2ccnc(NCc3ccc(C(=O)Nc4ccc(F)cc4N)cc3)n2)n[nH]1
InChIInChI=1S/C22H21FN8O/c1-13-10-20(31-30-13)28-19-8-9-25-22(29-19)26-12-14-2-4-15(5-3-14)21(32)27-18-7-6-16(23)11-17(18)24/h2-11H,12,24H2,1H3,(H,27,32)(H3,25,26,28,29,30,31)
InChIKeyFFZSDOFSVMTNDG-UHFFFAOYSA-N
XLogP3.84
TPSA133.64 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-fluorophenyl)-4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzamide?
The IUPAC name of N-(2-amino-4-fluorophenyl)-4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzamide (CID 166810140) is N-(2-amino-4-fluorophenyl)-4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-amino-4-fluorophenyl)-4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzamide?
The canonical SMILES for N-(2-amino-4-fluorophenyl)-4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzamide is Cc1cc(Nc2ccnc(NCc3ccc(C(=O)Nc4ccc(F)cc4N)cc3)n2)n[nH]1.
What is the InChIKey of N-(2-amino-4-fluorophenyl)-4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzamide?
The InChIKey is FFZSDOFSVMTNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN8O/c1-13-10-20(31-30-13)28-19-8-9-25-22(29-19)26-12-14-2-4-15(5-3-14)21(32)27-18-7-6-16(23)11-17(18)24/h2-11H,12,24H2,1H3,(H,27,32)(H3,25,26,28,29,30,31).
What are the key properties of N-(2-amino-4-fluorophenyl)-4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzamide?
N-(2-amino-4-fluorophenyl)-4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzamide has a molecular weight of 432.46 g/mol, XLogP of 3.84, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-fluorophenyl)-4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 166810140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).