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

C24H26Cl2F3N5O3 — CID 178053991

IUPACtert-butyl N-[1-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]propan-2-yl]carbamate
SMILESCC(COc1c([C@@H](C)Nc2nc(Cl)nc3cnc(Cl)cc23)cccc1C(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H26Cl2F3N5O3/c1-12(31-22(35)37-23(3,4)5)11-36-19-14(7-6-8-16(19)24(27,28)29)13(2)32-20-15-9-18(25)30-10-17(15)33-21(26)34-20/h6-10,12-13H,11H2,1-5H3,(H,31,35)(H,32,33,34)/t12?,13-/m1/s1
InChIKeyNMCPGWMKHOGNOK-ZGTCLIOFSA-N
MW560.40 g/mol
LogP6.82
Rot. Bonds7

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

tert-butyl N-[1-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]propan-2-yl]carbamate (PubChem CID 178053991) has the molecular formula C24H26Cl2F3N5O3 and a molecular weight of 560.40 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]propan-2-yl]carbamate
PubChem CID178053991
Molecular FormulaC24H26Cl2F3N5O3
Molecular Weight560.40 g/mol
Exact Mass559.14
IUPAC Nametert-butyl N-[1-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]propan-2-yl]carbamate
SMILESCC(COc1c([C@@H](C)Nc2nc(Cl)nc3cnc(Cl)cc23)cccc1C(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H26Cl2F3N5O3/c1-12(31-22(35)37-23(3,4)5)11-36-19-14(7-6-8-16(19)24(27,28)29)13(2)32-20-15-9-18(25)30-10-17(15)33-21(26)34-20/h6-10,12-13H,11H2,1-5H3,(H,31,35)(H,32,33,34)/t12?,13-/m1/s1
InChIKeyNMCPGWMKHOGNOK-ZGTCLIOFSA-N
XLogP6.82
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.40
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]propan-2-yl]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-[1-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]propan-2-yl]carbamate (CID 178053991) is tert-butyl N-[1-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]propan-2-yl]carbamate is CC(COc1c([C@@H](C)Nc2nc(Cl)nc3cnc(Cl)cc23)cccc1C(F)(F)F)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]propan-2-yl]carbamate?
The InChIKey is NMCPGWMKHOGNOK-ZGTCLIOFSA-N. The full InChI is InChI=1S/C24H26Cl2F3N5O3/c1-12(31-22(35)37-23(3,4)5)11-36-19-14(7-6-8-16(19)24(27,28)29)13(2)32-20-15-9-18(25)30-10-17(15)33-21(26)34-20/h6-10,12-13H,11H2,1-5H3,(H,31,35)(H,32,33,34)/t12?,13-/m1/s1.
What are the key properties of tert-butyl N-[1-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]propan-2-yl]carbamate?
tert-butyl N-[1-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]propan-2-yl]carbamate has a molecular weight of 560.40 g/mol, XLogP of 6.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[(1R)-1-[(2,6-dichloropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-6-(trifluoromethyl)phenoxy]propan-2-yl]carbamate is sourced from PubChem (CID 178053991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).