tert-butyl N-[(1R)-1-[4-[4-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-1,3,5-triazin-2-yl]-3-fluoro-2-methylphenyl]ethyl]carbamate

C21H28FN7O2 — CID 174103247

IUPACtert-butyl N-[(1R)-1-[4-[4-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-1,3,5-triazin-2-yl]-3-fluoro-2-methylphenyl]ethyl]carbamate
SMILESC/N=C/C(=CN)Nc1ncnc(-c2ccc([C@@H](C)NC(=O)OC(C)(C)C)c(C)c2F)n1
InChIInChI=1S/C21H28FN7O2/c1-12-15(13(2)27-20(30)31-21(3,4)5)7-8-16(17(12)22)18-25-11-26-19(29-18)28-14(9-23)10-24-6/h7-11,13H,23H2,1-6H3,(H,27,30)(H,25,26,28,29)/b14-9?,24-10+/t13-/m1/s1
InChIKeySEEMTHJVDXBQLD-SEKHRPNRSA-N
MW429.50 g/mol
LogP3.48
Rot. Bonds6

About tert-butyl N-[(1R)-1-[4-[4-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-1,3,5-triazin-2-yl]-3-fluoro-2-methylphenyl]ethyl]carbamate

tert-butyl N-[(1R)-1-[4-[4-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-1,3,5-triazin-2-yl]-3-fluoro-2-methylphenyl]ethyl]carbamate (PubChem CID 174103247) has the molecular formula C21H28FN7O2 and a molecular weight of 429.50 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[4-[4-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-1,3,5-triazin-2-yl]-3-fluoro-2-methylphenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[4-[4-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-1,3,5-triazin-2-yl]-3-fluoro-2-methylphenyl]ethyl]carbamate
PubChem CID174103247
Molecular FormulaC21H28FN7O2
Molecular Weight429.50 g/mol
Exact Mass429.23
IUPAC Nametert-butyl N-[(1R)-1-[4-[4-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-1,3,5-triazin-2-yl]-3-fluoro-2-methylphenyl]ethyl]carbamate
SMILESC/N=C/C(=CN)Nc1ncnc(-c2ccc([C@@H](C)NC(=O)OC(C)(C)C)c(C)c2F)n1
InChIInChI=1S/C21H28FN7O2/c1-12-15(13(2)27-20(30)31-21(3,4)5)7-8-16(17(12)22)18-25-11-26-19(29-18)28-14(9-23)10-24-6/h7-11,13H,23H2,1-6H3,(H,27,30)(H,25,26,28,29)/b14-9?,24-10+/t13-/m1/s1
InChIKeySEEMTHJVDXBQLD-SEKHRPNRSA-N
XLogP3.48
TPSA127.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 147790504
tert-butyl N-[(1R)-1-(4-bromo-3-fluoro-2-methylphenyl)ethyl]carbamate
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4-[4-[(1R)-1-aminoethyl]-3-chloro-2-methylphenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine;tert-butyl N-[(1R)-1-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate;hydrochloride
CID 159718146
tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3-fluoro-2-methylphenyl]ethyl]carbamate
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tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
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tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
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tert-butyl N-[(1R)-1-[4-bromo-2-(difluoromethyl)-3-fluorophenyl]ethyl]carbamate
CID 151316382
tert-butyl N-[(1R)-1-(3-bromo-2,5-difluorophenyl)ethyl]carbamate
CID 162452517
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 25171739
ethyl 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetate
CID 166073220
5-tert-butyl-N-[(1R)-1-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
CID 150252414

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[4-[4-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-1,3,5-triazin-2-yl]-3-fluoro-2-methylphenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[4-[4-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-1,3,5-triazin-2-yl]-3-fluoro-2-methylphenyl]ethyl]carbamate (CID 174103247) is tert-butyl N-[(1R)-1-[4-[4-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-1,3,5-triazin-2-yl]-3-fluoro-2-methylphenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[4-[4-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-1,3,5-triazin-2-yl]-3-fluoro-2-methylphenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[4-[4-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-1,3,5-triazin-2-yl]-3-fluoro-2-methylphenyl]ethyl]carbamate is C/N=C/C(=CN)Nc1ncnc(-c2ccc([C@@H](C)NC(=O)OC(C)(C)C)c(C)c2F)n1.
What is the InChIKey of tert-butyl N-[(1R)-1-[4-[4-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-1,3,5-triazin-2-yl]-3-fluoro-2-methylphenyl]ethyl]carbamate?
The InChIKey is SEEMTHJVDXBQLD-SEKHRPNRSA-N. The full InChI is InChI=1S/C21H28FN7O2/c1-12-15(13(2)27-20(30)31-21(3,4)5)7-8-16(17(12)22)18-25-11-26-19(29-18)28-14(9-23)10-24-6/h7-11,13H,23H2,1-6H3,(H,27,30)(H,25,26,28,29)/b14-9?,24-10+/t13-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[4-[4-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-1,3,5-triazin-2-yl]-3-fluoro-2-methylphenyl]ethyl]carbamate?
tert-butyl N-[(1R)-1-[4-[4-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-1,3,5-triazin-2-yl]-3-fluoro-2-methylphenyl]ethyl]carbamate has a molecular weight of 429.50 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[4-[4-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-1,3,5-triazin-2-yl]-3-fluoro-2-methylphenyl]ethyl]carbamate is sourced from PubChem (CID 174103247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).