(2,5-dichlorophenyl) N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-methylcarbamate

C23H23Cl2FN6O2 — CID 154456312

IUPAC(2,5-dichlorophenyl) N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-methylcarbamate
SMILESCN1CCN(c2ccc(Nc3nccc(N(C)C(=O)Oc4cc(Cl)ccc4Cl)n3)cc2F)CC1
InChIInChI=1S/C23H23Cl2FN6O2/c1-30-9-11-32(12-10-30)19-6-4-16(14-18(19)26)28-22-27-8-7-21(29-22)31(2)23(33)34-20-13-15(24)3-5-17(20)25/h3-8,13-14H,9-12H2,1-2H3,(H,27,28,29)
InChIKeyJHYSYBOVWOGGSN-UHFFFAOYSA-N
MW505.38 g/mol
LogP5.05
Rot. Bonds5

About (2,5-dichlorophenyl) N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-methylcarbamate

(2,5-dichlorophenyl) N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-methylcarbamate (PubChem CID 154456312) has the molecular formula C23H23Cl2FN6O2 and a molecular weight of 505.38 g/mol. Its IUPAC name is (2,5-dichlorophenyl) N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(2,5-dichlorophenyl) N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-methylcarbamate
PubChem CID154456312
Molecular FormulaC23H23Cl2FN6O2
Molecular Weight505.38 g/mol
Exact Mass504.12
IUPAC Name(2,5-dichlorophenyl) N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-methylcarbamate
SMILESCN1CCN(c2ccc(Nc3nccc(N(C)C(=O)Oc4cc(Cl)ccc4Cl)n3)cc2F)CC1
InChIInChI=1S/C23H23Cl2FN6O2/c1-30-9-11-32(12-10-30)19-6-4-16(14-18(19)26)28-22-27-8-7-21(29-22)31(2)23(33)34-20-13-15(24)3-5-17(20)25/h3-8,13-14H,9-12H2,1-2H3,(H,27,28,29)
InChIKeyJHYSYBOVWOGGSN-UHFFFAOYSA-N
XLogP5.05
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.38
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5-chloro-2-fluorophenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-methylcarbamate
CID 154456345
(2,5-dichlorophenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-methylcarbamate
CID 154456180
(5-chloro-2-methylphenyl) N-[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-methylcarbamate
CID 154456393
(3,5-difluorophenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-methylcarbamate
CID 154256885
N-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)methyl]-N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
CID 152754326
(2,4,6-trimethylphenyl) N-[(5-chloro-2-fluorophenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate
CID 91342988
(5-chloro-2-fluorophenyl)methyl-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 69062605
4-(4-chloro-2-methoxyphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69066170
4-(2-chlorophenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69065935
(3,5-dichlorophenyl)methyl-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 69067441
(2,4,6-trimethylphenyl) N-[(2-chloro-3,6-difluorophenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate
CID 91188685
N-[4-chloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 170547356

Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorophenyl) N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-methylcarbamate?
The IUPAC name of (2,5-dichlorophenyl) N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-methylcarbamate (CID 154456312) is (2,5-dichlorophenyl) N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for (2,5-dichlorophenyl) N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-methylcarbamate?
The canonical SMILES for (2,5-dichlorophenyl) N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-methylcarbamate is CN1CCN(c2ccc(Nc3nccc(N(C)C(=O)Oc4cc(Cl)ccc4Cl)n3)cc2F)CC1.
What is the InChIKey of (2,5-dichlorophenyl) N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-methylcarbamate?
The InChIKey is JHYSYBOVWOGGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FN6O2/c1-30-9-11-32(12-10-30)19-6-4-16(14-18(19)26)28-22-27-8-7-21(29-22)31(2)23(33)34-20-13-15(24)3-5-17(20)25/h3-8,13-14H,9-12H2,1-2H3,(H,27,28,29).
What are the key properties of (2,5-dichlorophenyl) N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-methylcarbamate?
(2,5-dichlorophenyl) N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-methylcarbamate has a molecular weight of 505.38 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorophenyl) N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 154456312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).