tert-butyl N-[2-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]ethyl]carbamate

C23H24Cl2F3N5O3 — CID 178053924

IUPACtert-butyl N-[2-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]ethyl]carbamate
SMILESC[C@@H](Nc1nc(Cl)nc2cnc(Cl)cc12)c1cccc(C(F)(F)F)c1OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H24Cl2F3N5O3/c1-12(31-19-14-10-17(24)30-11-16(14)32-20(25)33-19)13-6-5-7-15(23(26,27)28)18(13)35-9-8-29-21(34)36-22(2,3)4/h5-7,10-12H,8-9H2,1-4H3,(H,29,34)(H,31,32,33)/t12-/m1/s1
InChIKeyZRFZOQNSGMYCIU-GFCCVEGCSA-N
MW546.38 g/mol
LogP6.43
Rot. Bonds7

About tert-butyl N-[2-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]ethyl]carbamate

tert-butyl N-[2-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]ethyl]carbamate (PubChem CID 178053924) has the molecular formula C23H24Cl2F3N5O3 and a molecular weight of 546.38 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]ethyl]carbamate
PubChem CID178053924
Molecular FormulaC23H24Cl2F3N5O3
Molecular Weight546.38 g/mol
Exact Mass545.12
IUPAC Nametert-butyl N-[2-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]ethyl]carbamate
SMILESC[C@@H](Nc1nc(Cl)nc2cnc(Cl)cc12)c1cccc(C(F)(F)F)c1OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H24Cl2F3N5O3/c1-12(31-19-14-10-17(24)30-11-16(14)32-20(25)33-19)13-6-5-7-15(23(26,27)28)18(13)35-9-8-29-21(34)36-22(2,3)4/h5-7,10-12H,8-9H2,1-4H3,(H,29,34)(H,31,32,33)/t12-/m1/s1
InChIKeyZRFZOQNSGMYCIU-GFCCVEGCSA-N
XLogP6.43
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.38
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]ethyl]carbamate with MolForge

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Related Compounds

1-[3-(4-Chloro-2-methoxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-ethylurea
CID 58881816
2-N-[4-chloro-2-(difluoromethoxy)phenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 90001045
US11130767, Example 2
CID 118574254
US11130767, Example 2B
CID 118574286
US11130767, Example 2A
CID 118574334
US11130767, Example 2C
CID 118574341
US11130767, Example 2D
CID 118574346
2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)-N-pyrimidin-5-ylquinazolin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 117075881
(6-Chloropyrido[3,4-d]pyrimidin-4-yl)-(4-(3-fluorobenzyloxy)-phenyl)-amine
CID 21952062
(6-Chloropyrido[3,4-d]pyrimidin-4-yl)-(4-(4-fluorobenzyloxy)-phenyl)-amine
CID 21952330
1-[3-(2-Ethoxy-4-fluorophenyl)pyrido[2,3-b]pyrazin-6-yl]-3-ethylurea
CID 57946697
N-[[5-chloro-4-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]pyridin-3-yl]methyl]-2,2-difluoroacetamide
CID 59484183

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]ethyl]carbamate (CID 178053924) is tert-butyl N-[2-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]ethyl]carbamate is C[C@@H](Nc1nc(Cl)nc2cnc(Cl)cc12)c1cccc(C(F)(F)F)c1OCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]ethyl]carbamate?
The InChIKey is ZRFZOQNSGMYCIU-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H24Cl2F3N5O3/c1-12(31-19-14-10-17(24)30-11-16(14)32-20(25)33-19)13-6-5-7-15(23(26,27)28)18(13)35-9-8-29-21(34)36-22(2,3)4/h5-7,10-12H,8-9H2,1-4H3,(H,29,34)(H,31,32,33)/t12-/m1/s1.
What are the key properties of tert-butyl N-[2-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]ethyl]carbamate has a molecular weight of 546.38 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]ethyl]carbamate is sourced from PubChem (CID 178053924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).