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

C24H25F3N6O2 — CID 154256885

IUPAC(3,5-difluorophenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-methylcarbamate
SMILESCC1CN(c2ccc(Nc3nccc(N(C)C(=O)Oc4cc(F)cc(F)c4)n3)cc2F)CCN1C
InChIInChI=1S/C24H25F3N6O2/c1-15-14-33(9-8-31(15)2)21-5-4-18(13-20(21)27)29-23-28-7-6-22(30-23)32(3)24(34)35-19-11-16(25)10-17(26)12-19/h4-7,10-13,15H,8-9,14H2,1-3H3,(H,28,29,30)
InChIKeySCIRUNGZXFSQAX-UHFFFAOYSA-N
MW486.50 g/mol
LogP4.41
Rot. Bonds5

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

(3,5-difluorophenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-methylcarbamate (PubChem CID 154256885) has the molecular formula C24H25F3N6O2 and a molecular weight of 486.50 g/mol. Its IUPAC name is (3,5-difluorophenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(3,5-difluorophenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-methylcarbamate
PubChem CID154256885
Molecular FormulaC24H25F3N6O2
Molecular Weight486.50 g/mol
Exact Mass486.20
IUPAC Name(3,5-difluorophenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-methylcarbamate
SMILESCC1CN(c2ccc(Nc3nccc(N(C)C(=O)Oc4cc(F)cc(F)c4)n3)cc2F)CCN1C
InChIInChI=1S/C24H25F3N6O2/c1-15-14-33(9-8-31(15)2)21-5-4-18(13-20(21)27)29-23-28-7-6-22(30-23)32(3)24(34)35-19-11-16(25)10-17(26)12-19/h4-7,10-13,15H,8-9,14H2,1-3H3,(H,28,29,30)
InChIKeySCIRUNGZXFSQAX-UHFFFAOYSA-N
XLogP4.41
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 54.41
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
methyl N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-phenylcarbamoperoxoate
CID 87887856
(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
(2,5-dichlorophenyl) N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-methylcarbamate
CID 154456312
[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(3,5-difluorophenyl)-N-methylcarbamate
CID 90772413
(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
(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-(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
[(2,5-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamic acid
CID 69204003
(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

Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-methylcarbamate?
The IUPAC name of (3,5-difluorophenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-methylcarbamate (CID 154256885) is (3,5-difluorophenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for (3,5-difluorophenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-methylcarbamate?
The canonical SMILES for (3,5-difluorophenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-methylcarbamate is CC1CN(c2ccc(Nc3nccc(N(C)C(=O)Oc4cc(F)cc(F)c4)n3)cc2F)CCN1C.
What is the InChIKey of (3,5-difluorophenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-methylcarbamate?
The InChIKey is SCIRUNGZXFSQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O2/c1-15-14-33(9-8-31(15)2)21-5-4-18(13-20(21)27)29-23-28-7-6-22(30-23)32(3)24(34)35-19-11-16(25)10-17(26)12-19/h4-7,10-13,15H,8-9,14H2,1-3H3,(H,28,29,30).
What are the key properties of (3,5-difluorophenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-methylcarbamate?
(3,5-difluorophenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-methylcarbamate has a molecular weight of 486.50 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 154256885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).