[2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-[[2-(trifluoromethoxy)phenyl]methyl]carbamic acid

C27H30F3N5O4 — CID 154364293

IUPAC[2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-[[2-(trifluoromethoxy)phenyl]methyl]carbamic acid
SMILESO=C(O)N(Cc1ccccc1OC(F)(F)F)c1ccnc(Nc2ccc(OCCCN3CCCCC3)cc2)n1
InChIInChI=1S/C27H30F3N5O4/c28-27(29,30)39-23-8-3-2-7-20(23)19-35(26(36)37)24-13-14-31-25(33-24)32-21-9-11-22(12-10-21)38-18-6-17-34-15-4-1-5-16-34/h2-3,7-14H,1,4-6,15-19H2,(H,36,37)(H,31,32,33)
InChIKeyFRJBNVNVWDNGJO-UHFFFAOYSA-N
MW545.56 g/mol
LogP6.06
Rot. Bonds11

About [2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-[[2-(trifluoromethoxy)phenyl]methyl]carbamic acid

[2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-[[2-(trifluoromethoxy)phenyl]methyl]carbamic acid (PubChem CID 154364293) has the molecular formula C27H30F3N5O4 and a molecular weight of 545.56 g/mol. Its IUPAC name is [2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-[[2-(trifluoromethoxy)phenyl]methyl]carbamic acid.

Molecular Properties

Compound Name[2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-[[2-(trifluoromethoxy)phenyl]methyl]carbamic acid
PubChem CID154364293
Molecular FormulaC27H30F3N5O4
Molecular Weight545.56 g/mol
Exact Mass545.22
IUPAC Name[2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-[[2-(trifluoromethoxy)phenyl]methyl]carbamic acid
SMILESO=C(O)N(Cc1ccccc1OC(F)(F)F)c1ccnc(Nc2ccc(OCCCN3CCCCC3)cc2)n1
InChIInChI=1S/C27H30F3N5O4/c28-27(29,30)39-23-8-3-2-7-20(23)19-35(26(36)37)24-13-14-31-25(33-24)32-21-9-11-22(12-10-21)38-18-6-17-34-15-4-1-5-16-34/h2-3,7-14H,1,4-6,15-19H2,(H,36,37)(H,31,32,33)
InChIKeyFRJBNVNVWDNGJO-UHFFFAOYSA-N
XLogP6.06
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.56
LogP ≤ 56.06
H-Bond Donors ≤ 52
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
4-N,4-N-diethyl-2-N-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine
CID 142745777
(3,5-dimethylphenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
CID 69063866
(2-methylsulfanylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
CID 91080269
(5-chloro-2-fluorophenyl)methyl-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 69062605
[(2,5-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
CID 69204397
(2,5-dimethoxyphenyl)methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid
CID 69072634
(2-methoxy-4-methylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
CID 154456331
[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-(2-morpholin-4-ylethyl)carbamic acid
CID 154456164
(2,5-dichlorophenyl)methyl-[2-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]amino]pyrimidin-4-yl]carbamic acid
CID 69070495
(3,4-difluorophenyl)methyl-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 69062625
[2-(methoxymethyl)phenyl] N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
CID 69066685

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-[[2-(trifluoromethoxy)phenyl]methyl]carbamic acid?
The IUPAC name of [2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-[[2-(trifluoromethoxy)phenyl]methyl]carbamic acid (CID 154364293) is [2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-[[2-(trifluoromethoxy)phenyl]methyl]carbamic acid.
What is the SMILES notation for [2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-[[2-(trifluoromethoxy)phenyl]methyl]carbamic acid?
The canonical SMILES for [2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-[[2-(trifluoromethoxy)phenyl]methyl]carbamic acid is O=C(O)N(Cc1ccccc1OC(F)(F)F)c1ccnc(Nc2ccc(OCCCN3CCCCC3)cc2)n1.
What is the InChIKey of [2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-[[2-(trifluoromethoxy)phenyl]methyl]carbamic acid?
The InChIKey is FRJBNVNVWDNGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O4/c28-27(29,30)39-23-8-3-2-7-20(23)19-35(26(36)37)24-13-14-31-25(33-24)32-21-9-11-22(12-10-21)38-18-6-17-34-15-4-1-5-16-34/h2-3,7-14H,1,4-6,15-19H2,(H,36,37)(H,31,32,33).
What are the key properties of [2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-[[2-(trifluoromethoxy)phenyl]methyl]carbamic acid?
[2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-[[2-(trifluoromethoxy)phenyl]methyl]carbamic acid has a molecular weight of 545.56 g/mol, XLogP of 6.06, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-[[2-(trifluoromethoxy)phenyl]methyl]carbamic acid is sourced from PubChem (CID 154364293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).