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

C26H28Cl2FN5O3 — CID 154456180

IUPAC(2,5-dichlorophenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)Oc1cc(Cl)ccc1Cl)c1ccnc(Nc2ccc(OCCCN3CCCCC3)c(F)c2)n1
InChIInChI=1S/C26H28Cl2FN5O3/c1-33(26(35)37-23-16-18(27)6-8-20(23)28)24-10-11-30-25(32-24)31-19-7-9-22(21(29)17-19)36-15-5-14-34-12-3-2-4-13-34/h6-11,16-17H,2-5,12-15H2,1H3,(H,30,31,32)
InChIKeyTUOLHJCLSZFYAK-UHFFFAOYSA-N
MW548.45 g/mol
LogP6.56
Rot. Bonds9

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

(2,5-dichlorophenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-methylcarbamate (PubChem CID 154456180) has the molecular formula C26H28Cl2FN5O3 and a molecular weight of 548.45 g/mol. Its IUPAC name is (2,5-dichlorophenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(2,5-dichlorophenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-methylcarbamate
PubChem CID154456180
Molecular FormulaC26H28Cl2FN5O3
Molecular Weight548.45 g/mol
Exact Mass547.16
IUPAC Name(2,5-dichlorophenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)Oc1cc(Cl)ccc1Cl)c1ccnc(Nc2ccc(OCCCN3CCCCC3)c(F)c2)n1
InChIInChI=1S/C26H28Cl2FN5O3/c1-33(26(35)37-23-16-18(27)6-8-20(23)28)24-10-11-30-25(32-24)31-19-7-9-22(21(29)17-19)36-15-5-14-34-12-3-2-4-13-34/h6-11,16-17H,2-5,12-15H2,1H3,(H,30,31,32)
InChIKeyTUOLHJCLSZFYAK-UHFFFAOYSA-N
XLogP6.56
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.45
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dichlorophenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
CID 69069866
(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-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-methylcarbamate
CID 154456312
(3,5-dichlorophenyl) N-methyl-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
CID 154456286
(5-chloro-2-fluorophenyl)methyl-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 69062605
(3,5-dimethylphenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
CID 69063866
(3,5-dichlorophenyl)methyl-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 69067441
(2,6-dimethoxyphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
CID 69060967
[(2,5-dichlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 69204576
(3,4-difluorophenyl)methyl-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 69062625
(5-chloro-2-fluorophenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-methylcarbamate
CID 154456345
[(3,5-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
CID 69203812

Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorophenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-methylcarbamate?
The IUPAC name of (2,5-dichlorophenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-methylcarbamate (CID 154456180) is (2,5-dichlorophenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for (2,5-dichlorophenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-methylcarbamate?
The canonical SMILES for (2,5-dichlorophenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-methylcarbamate is CN(C(=O)Oc1cc(Cl)ccc1Cl)c1ccnc(Nc2ccc(OCCCN3CCCCC3)c(F)c2)n1.
What is the InChIKey of (2,5-dichlorophenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-methylcarbamate?
The InChIKey is TUOLHJCLSZFYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2FN5O3/c1-33(26(35)37-23-16-18(27)6-8-20(23)28)24-10-11-30-25(32-24)31-19-7-9-22(21(29)17-19)36-15-5-14-34-12-3-2-4-13-34/h6-11,16-17H,2-5,12-15H2,1H3,(H,30,31,32).
What are the key properties of (2,5-dichlorophenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-methylcarbamate?
(2,5-dichlorophenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-methylcarbamate has a molecular weight of 548.45 g/mol, XLogP of 6.56, 9 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-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 154456180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).