tert-butyl N-[3-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]prop-2-ynyl]carbamate

C26H28F3N5O2 — CID 171566454

IUPACtert-butyl N-[3-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]prop-2-ynyl]carbamate
SMILESCc1n/c(=N\[C@H](C)c2cccc(C(F)F)c2F)c2cc(C#CCNC(=O)OC(C)(C)C)ncc2n1C
InChIInChI=1S/C26H28F3N5O2/c1-15(18-10-7-11-19(22(18)27)23(28)29)32-24-20-13-17(31-14-21(20)34(6)16(2)33-24)9-8-12-30-25(35)36-26(3,4)5/h7,10-11,13-15,23H,12H2,1-6H3,(H,30,35)/b32-24-/t15-/m1/s1
InChIKeyAKETWXHYTGETGL-JPTJSCIISA-N
MW499.54 g/mol
LogP4.89
Rot. Bonds4

About tert-butyl N-[3-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]prop-2-ynyl]carbamate

tert-butyl N-[3-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]prop-2-ynyl]carbamate (PubChem CID 171566454) has the molecular formula C26H28F3N5O2 and a molecular weight of 499.54 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]prop-2-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]prop-2-ynyl]carbamate
PubChem CID171566454
Molecular FormulaC26H28F3N5O2
Molecular Weight499.54 g/mol
Exact Mass499.22
IUPAC Nametert-butyl N-[3-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]prop-2-ynyl]carbamate
SMILESCc1n/c(=N\[C@H](C)c2cccc(C(F)F)c2F)c2cc(C#CCNC(=O)OC(C)(C)C)ncc2n1C
InChIInChI=1S/C26H28F3N5O2/c1-15(18-10-7-11-19(22(18)27)23(28)29)32-24-20-13-17(31-14-21(20)34(6)16(2)33-24)9-8-12-30-25(35)36-26(3,4)5/h7,10-11,13-15,23H,12H2,1-6H3,(H,30,35)/b32-24-/t15-/m1/s1
InChIKeyAKETWXHYTGETGL-JPTJSCIISA-N
XLogP4.89
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]prop-2-enyl]acetamide
CID 171566677
N-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]propane-2-sulfonamide
CID 171566486
1-[4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylimino]-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 174240705
4-[1,2-dimethyl-4-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]iminopyrido[3,4-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 171566371
tert-butyl N-(3-pyrazin-2-ylprop-2-ynyl)carbamate
CID 130869027
tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate
CID 146273577
tert-butyl N-[1-[7-(2,2-difluoroethoxy)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylpiperidin-4-yl]carbamate
CID 164596773
tert-butyl (2R)-2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3-pyridinyl]phenoxy]propanoate
CID 129250249
tert-butyl N-(3-quinolin-6-ylprop-2-ynyl)carbamate
CID 11687791
tert-butyl N-[3-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]prop-2-ynyl]carbamate
CID 175729452
tert-butyl N-(2-methyl-6-propan-2-ylphenyl)carbamate
CID 65142644
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate
CID 162386642

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]prop-2-ynyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]prop-2-ynyl]carbamate (CID 171566454) is tert-butyl N-[3-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]prop-2-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]prop-2-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]prop-2-ynyl]carbamate is Cc1n/c(=N\[C@H](C)c2cccc(C(F)F)c2F)c2cc(C#CCNC(=O)OC(C)(C)C)ncc2n1C.
What is the InChIKey of tert-butyl N-[3-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]prop-2-ynyl]carbamate?
The InChIKey is AKETWXHYTGETGL-JPTJSCIISA-N. The full InChI is InChI=1S/C26H28F3N5O2/c1-15(18-10-7-11-19(22(18)27)23(28)29)32-24-20-13-17(31-14-21(20)34(6)16(2)33-24)9-8-12-30-25(35)36-26(3,4)5/h7,10-11,13-15,23H,12H2,1-6H3,(H,30,35)/b32-24-/t15-/m1/s1.
What are the key properties of tert-butyl N-[3-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]prop-2-ynyl]carbamate?
tert-butyl N-[3-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]prop-2-ynyl]carbamate has a molecular weight of 499.54 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]prop-2-ynyl]carbamate is sourced from PubChem (CID 171566454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).