N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-methylperoxy-6-phenoxypyrimidine-5-carboxamide

C31H33FN6O4 — CID 87877621

IUPACN-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-methylperoxy-6-phenoxypyrimidine-5-carboxamide
SMILESCOOc1nc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc(Oc2ccccc2)c1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C31H33FN6O4/c1-20-9-8-10-21(2)27(20)34-28(39)26-29(41-23-11-6-5-7-12-23)35-31(36-30(26)42-40-4)33-22-13-14-25(24(32)19-22)38-17-15-37(3)16-18-38/h5-14,19H,15-18H2,1-4H3,(H,34,39)(H,33,35,36)
InChIKeyYOJQHSZALRHAKK-UHFFFAOYSA-N
MW572.64 g/mol
LogP5.71
Rot. Bonds9

About N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-methylperoxy-6-phenoxypyrimidine-5-carboxamide

N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-methylperoxy-6-phenoxypyrimidine-5-carboxamide (PubChem CID 87877621) has the molecular formula C31H33FN6O4 and a molecular weight of 572.64 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-methylperoxy-6-phenoxypyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-methylperoxy-6-phenoxypyrimidine-5-carboxamide
PubChem CID87877621
Molecular FormulaC31H33FN6O4
Molecular Weight572.64 g/mol
Exact Mass572.25
IUPAC NameN-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-methylperoxy-6-phenoxypyrimidine-5-carboxamide
SMILESCOOc1nc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc(Oc2ccccc2)c1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C31H33FN6O4/c1-20-9-8-10-21(2)27(20)34-28(39)26-29(41-23-11-6-5-7-12-23)35-31(36-30(26)42-40-4)33-22-13-14-25(24(32)19-22)38-17-15-37(3)16-18-38/h5-14,19H,15-18H2,1-4H3,(H,34,39)(H,33,35,36)
InChIKeyYOJQHSZALRHAKK-UHFFFAOYSA-N
XLogP5.71
TPSA101.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.64
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-(2-methoxyphenoxy)pyrimidine-5-carboxamide
CID 69066789
2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-N-(2,6-dimethylphenyl)-4-methylperoxy-6-phenoxypyrimidine-5-carboxamide
CID 87691109
N-(2,6-dimethylphenyl)-4-(2-ethylphenoxy)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69064706
4-(2-chlorophenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69065935
4-(4-chloro-2-methoxyphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69066170
N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(4-phenylmethoxyphenoxy)pyrimidine-5-carboxamide
CID 69067167
2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide
CID 11330740
4-(cyclobutylamino)-N-(2,6-difluorophenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 169088869
methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721135
4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidine-5-carboxamide
CID 69063999
4-[2-(dimethylcarbamoyl)-4-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide
CID 11250989
N-[3-[2-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]acetamide
CID 130337604

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-methylperoxy-6-phenoxypyrimidine-5-carboxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-methylperoxy-6-phenoxypyrimidine-5-carboxamide (CID 87877621) is N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-methylperoxy-6-phenoxypyrimidine-5-carboxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-methylperoxy-6-phenoxypyrimidine-5-carboxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-methylperoxy-6-phenoxypyrimidine-5-carboxamide is COOc1nc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc(Oc2ccccc2)c1C(=O)Nc1c(C)cccc1C.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-methylperoxy-6-phenoxypyrimidine-5-carboxamide?
The InChIKey is YOJQHSZALRHAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O4/c1-20-9-8-10-21(2)27(20)34-28(39)26-29(41-23-11-6-5-7-12-23)35-31(36-30(26)42-40-4)33-22-13-14-25(24(32)19-22)38-17-15-37(3)16-18-38/h5-14,19H,15-18H2,1-4H3,(H,34,39)(H,33,35,36).
What are the key properties of N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-methylperoxy-6-phenoxypyrimidine-5-carboxamide?
N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-methylperoxy-6-phenoxypyrimidine-5-carboxamide has a molecular weight of 572.64 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-methylperoxy-6-phenoxypyrimidine-5-carboxamide is sourced from PubChem (CID 87877621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).