(5-chloro-2-methylphenyl) N-[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-methylcarbamate

C26H30ClFN6O3 — CID 154456393

IUPAC(5-chloro-2-methylphenyl) N-[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-methylcarbamate
SMILESCc1ccc(Cl)cc1OC(=O)N(C)c1ccnc(Nc2ccc(OCCN3CCN(C)CC3)c(F)c2)n1
InChIInChI=1S/C26H30ClFN6O3/c1-18-4-5-19(27)16-23(18)37-26(35)33(3)24-8-9-29-25(31-24)30-20-6-7-22(21(28)17-20)36-15-14-34-12-10-32(2)11-13-34/h4-9,16-17H,10-15H2,1-3H3,(H,29,30,31)
InChIKeyHUDAYDNTLJCXGN-UHFFFAOYSA-N
MW529.02 g/mol
LogP4.58
Rot. Bonds8

About (5-chloro-2-methylphenyl) N-[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-methylcarbamate

(5-chloro-2-methylphenyl) N-[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-methylcarbamate (PubChem CID 154456393) has the molecular formula C26H30ClFN6O3 and a molecular weight of 529.02 g/mol. Its IUPAC name is (5-chloro-2-methylphenyl) N-[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(5-chloro-2-methylphenyl) N-[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-methylcarbamate
PubChem CID154456393
Molecular FormulaC26H30ClFN6O3
Molecular Weight529.02 g/mol
Exact Mass528.21
IUPAC Name(5-chloro-2-methylphenyl) N-[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-methylcarbamate
SMILESCc1ccc(Cl)cc1OC(=O)N(C)c1ccnc(Nc2ccc(OCCN3CCN(C)CC3)c(F)c2)n1
InChIInChI=1S/C26H30ClFN6O3/c1-18-4-5-19(27)16-23(18)37-26(35)33(3)24-8-9-29-25(31-24)30-20-6-7-22(21(28)17-20)36-15-14-34-12-10-32(2)11-13-34/h4-9,16-17H,10-15H2,1-3H3,(H,29,30,31)
InChIKeyHUDAYDNTLJCXGN-UHFFFAOYSA-N
XLogP4.58
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.02
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2,5-dichlorophenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-methylcarbamate
CID 154456180
(2,5-dichlorophenyl) N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-methylcarbamate
CID 154456312
(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-dichlorophenyl)methyl-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 69067441
[(4-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 69204558
(3,4-difluorophenyl)methyl-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 69062625
[(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
[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylcarbamate
CID 90946143
(5-chloro-2-fluorophenyl) N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]-N-methylcarbamate
CID 154456345
(2-methoxyphenyl) N-(2,6-dimethylphenyl)-N-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate
CID 11353998
[(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 69204180
(5-chloro-2-methylphenyl)methyl-[2-[3,5-dimethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 154456391

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methylphenyl) N-[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-methylcarbamate?
The IUPAC name of (5-chloro-2-methylphenyl) N-[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-methylcarbamate (CID 154456393) is (5-chloro-2-methylphenyl) N-[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for (5-chloro-2-methylphenyl) N-[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-methylcarbamate?
The canonical SMILES for (5-chloro-2-methylphenyl) N-[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-methylcarbamate is Cc1ccc(Cl)cc1OC(=O)N(C)c1ccnc(Nc2ccc(OCCN3CCN(C)CC3)c(F)c2)n1.
What is the InChIKey of (5-chloro-2-methylphenyl) N-[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-methylcarbamate?
The InChIKey is HUDAYDNTLJCXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN6O3/c1-18-4-5-19(27)16-23(18)37-26(35)33(3)24-8-9-29-25(31-24)30-20-6-7-22(21(28)17-20)36-15-14-34-12-10-32(2)11-13-34/h4-9,16-17H,10-15H2,1-3H3,(H,29,30,31).
What are the key properties of (5-chloro-2-methylphenyl) N-[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-methylcarbamate?
(5-chloro-2-methylphenyl) N-[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-methylcarbamate has a molecular weight of 529.02 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methylphenyl) N-[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 154456393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).