(3,5-dimethylphenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid

C28H34FN5O3 — CID 69063866

IUPAC(3,5-dimethylphenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
SMILESCc1cc(C)cc(CN(C(=O)O)c2ccnc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)n2)c1
InChIInChI=1S/C28H34FN5O3/c1-20-15-21(2)17-22(16-20)19-34(28(35)36)26-9-10-30-27(32-26)31-23-7-8-25(24(29)18-23)37-14-6-13-33-11-4-3-5-12-33/h7-10,15-18H,3-6,11-14,19H2,1-2H3,(H,35,36)(H,30,31,32)
InChIKeyXFFZMSQASGRULY-UHFFFAOYSA-N
MW507.61 g/mol
LogP5.92
Rot. Bonds10

About (3,5-dimethylphenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid

(3,5-dimethylphenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid (PubChem CID 69063866) has the molecular formula C28H34FN5O3 and a molecular weight of 507.61 g/mol. Its IUPAC name is (3,5-dimethylphenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid.

Molecular Properties

Compound Name(3,5-dimethylphenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
PubChem CID69063866
Molecular FormulaC28H34FN5O3
Molecular Weight507.61 g/mol
Exact Mass507.26
IUPAC Name(3,5-dimethylphenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
SMILESCc1cc(C)cc(CN(C(=O)O)c2ccnc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)n2)c1
InChIInChI=1S/C28H34FN5O3/c1-20-15-21(2)17-22(16-20)19-34(28(35)36)26-9-10-30-27(32-26)31-23-7-8-25(24(29)18-23)37-14-6-13-33-11-4-3-5-12-33/h7-10,15-18H,3-6,11-14,19H2,1-2H3,(H,35,36)(H,30,31,32)
InChIKeyXFFZMSQASGRULY-UHFFFAOYSA-N
XLogP5.92
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.61
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethylphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 69065291
(3,5-dichlorophenyl)methyl-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 69067441
(2,5-dichlorophenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
CID 69069866
(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)methyl-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 69062605
[(3,5-difluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
CID 69203812
(3,5-dimethoxyphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 69065472
[(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
(2,5-dichlorophenyl) N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-methylcarbamate
CID 154456180
(3-methoxyphenyl)methyl N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[(1S)-1-phenylethyl]carbamate
CID 91373170
[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamic acid
CID 154233457
(2,4,6-trimethylphenyl) N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate
CID 87888184

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid?
The IUPAC name of (3,5-dimethylphenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid (CID 69063866) is (3,5-dimethylphenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid.
What is the SMILES notation for (3,5-dimethylphenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid?
The canonical SMILES for (3,5-dimethylphenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid is Cc1cc(C)cc(CN(C(=O)O)c2ccnc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)n2)c1.
What is the InChIKey of (3,5-dimethylphenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid?
The InChIKey is XFFZMSQASGRULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O3/c1-20-15-21(2)17-22(16-20)19-34(28(35)36)26-9-10-30-27(32-26)31-23-7-8-25(24(29)18-23)37-14-6-13-33-11-4-3-5-12-33/h7-10,15-18H,3-6,11-14,19H2,1-2H3,(H,35,36)(H,30,31,32).
What are the key properties of (3,5-dimethylphenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid?
(3,5-dimethylphenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid has a molecular weight of 507.61 g/mol, XLogP of 5.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 69063866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).