(5-chloro-2-fluorophenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-methylcarbamate

C24H25ClF2N6O2 — CID 154456345

IUPAC(5-chloro-2-fluorophenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-methylcarbamate
SMILESCC1CN(c2ccc(Nc3nccc(N(C)C(=O)Oc4cc(Cl)ccc4F)n3)cc2F)CCN1C
InChIInChI=1S/C24H25ClF2N6O2/c1-15-14-33(11-10-31(15)2)20-7-5-17(13-19(20)27)29-23-28-9-8-22(30-23)32(3)24(34)35-21-12-16(25)4-6-18(21)26/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,28,29,30)
InChIKeyBZVJVLZMMJYKNB-UHFFFAOYSA-N
MW502.95 g/mol
LogP4.93
Rot. Bonds5

About (5-chloro-2-fluorophenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-methylcarbamate

(5-chloro-2-fluorophenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-methylcarbamate (PubChem CID 154456345) has the molecular formula C24H25ClF2N6O2 and a molecular weight of 502.95 g/mol. Its IUPAC name is (5-chloro-2-fluorophenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(5-chloro-2-fluorophenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-methylcarbamate
PubChem CID154456345
Molecular FormulaC24H25ClF2N6O2
Molecular Weight502.95 g/mol
Exact Mass502.17
IUPAC Name(5-chloro-2-fluorophenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-methylcarbamate
SMILESCC1CN(c2ccc(Nc3nccc(N(C)C(=O)Oc4cc(Cl)ccc4F)n3)cc2F)CCN1C
InChIInChI=1S/C24H25ClF2N6O2/c1-15-14-33(11-10-31(15)2)20-7-5-17(13-19(20)27)29-23-28-9-8-22(30-23)32(3)24(34)35-21-12-16(25)4-6-18(21)26/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,28,29,30)
InChIKeyBZVJVLZMMJYKNB-UHFFFAOYSA-N
XLogP4.93
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.95
LogP ≤ 54.93
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

(3,5-difluorophenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-methylcarbamate
CID 154256885
(2,5-dichlorophenyl) N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-methylcarbamate
CID 154456312
(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
methyl N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-phenylcarbamoperoxoate
CID 87887856
(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
(2,4,6-trimethylphenyl) N-[(2,5-difluorophenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate
CID 91552701
(2-methoxy-5-methylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate
CID 69063441
(2,4,6-trimethylphenyl) N-[(2,3-dimethoxyphenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate
CID 91297768
[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate
CID 91478193
[(1S)-1-phenylethyl] N-(2,4-dimethoxyphenyl)-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate
CID 69068425
(5-chloro-2-methylphenyl) N-[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-methylcarbamate
CID 154456393
(2,5-dichlorophenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-methylcarbamate
CID 154456180

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-fluorophenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-methylcarbamate?
The IUPAC name of (5-chloro-2-fluorophenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-methylcarbamate (CID 154456345) is (5-chloro-2-fluorophenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for (5-chloro-2-fluorophenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-methylcarbamate?
The canonical SMILES for (5-chloro-2-fluorophenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-methylcarbamate is CC1CN(c2ccc(Nc3nccc(N(C)C(=O)Oc4cc(Cl)ccc4F)n3)cc2F)CCN1C.
What is the InChIKey of (5-chloro-2-fluorophenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-methylcarbamate?
The InChIKey is BZVJVLZMMJYKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N6O2/c1-15-14-33(11-10-31(15)2)20-7-5-17(13-19(20)27)29-23-28-9-8-22(30-23)32(3)24(34)35-21-12-16(25)4-6-18(21)26/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,28,29,30).
What are the key properties of (5-chloro-2-fluorophenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-methylcarbamate?
(5-chloro-2-fluorophenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-methylcarbamate has a molecular weight of 502.95 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-fluorophenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 154456345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).