tert-butyl (2S)-4-[2-chloro-6-[[(1R)-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

C28H33ClN6O6 — CID 164523467

IUPACtert-butyl (2S)-4-[2-chloro-6-[[(1R)-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
SMILESCOC(=O)[C@@]1(Cc2nc(Cl)nc(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)c2[N+](=O)[O-])CCCc2ccccc21
InChIInChI=1S/C28H33ClN6O6/c1-27(2,3)41-26(37)34-15-14-33(17-19(34)11-13-30)23-22(35(38)39)21(31-25(29)32-23)16-28(24(36)40-4)12-7-9-18-8-5-6-10-20(18)28/h5-6,8,10,19H,7,9,11-12,14-17H2,1-4H3/t19-,28+/m0/s1
InChIKeyUXTTVTWNEPRKAZ-HMILPKGGSA-N
MW585.06 g/mol
LogP4.37
Rot. Bonds6

About tert-butyl (2S)-4-[2-chloro-6-[[(1R)-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

tert-butyl (2S)-4-[2-chloro-6-[[(1R)-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 164523467) has the molecular formula C28H33ClN6O6 and a molecular weight of 585.06 g/mol. Its IUPAC name is tert-butyl (2S)-4-[2-chloro-6-[[(1R)-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[2-chloro-6-[[(1R)-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
PubChem CID164523467
Molecular FormulaC28H33ClN6O6
Molecular Weight585.06 g/mol
Exact Mass584.22
IUPAC Nametert-butyl (2S)-4-[2-chloro-6-[[(1R)-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
SMILESCOC(=O)[C@@]1(Cc2nc(Cl)nc(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)c2[N+](=O)[O-])CCCc2ccccc21
InChIInChI=1S/C28H33ClN6O6/c1-27(2,3)41-26(37)34-15-14-33(17-19(34)11-13-30)23-22(35(38)39)21(31-25(29)32-23)16-28(24(36)40-4)12-7-9-18-8-5-6-10-20(18)28/h5-6,8,10,19H,7,9,11-12,14-17H2,1-4H3/t19-,28+/m0/s1
InChIKeyUXTTVTWNEPRKAZ-HMILPKGGSA-N
XLogP4.37
TPSA151.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.06
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-4-[2-chloro-6-[[(1R)-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-4-[2-chloro-6-[(1-methoxycarbonyl-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 164523522
4-[2-chloro-6-[(1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)-5-methylpiperazine-1-carboxylic acid
CID 175251806
(2S)-4-[2-chloro-6-[(5-chloro-7-fluoro-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 175753039
methyl 1-[(2,6-dichloro-5-nitropyrimidin-4-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 164523428
tert-butyl (2S)-2-(cyanomethyl)-4-[2'-[3-(dimethylamino)azetidin-1-yl]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazine-1-carboxylate
CID 167122795
tert-butyl 2-chloro-4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate
CID 175924132
tert-butyl (2S)-2-(cyanomethyl)-4-(2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperazine-1-carboxylate
CID 167092976
tert-butyl 4-(7-bromo-2-chloro-8-cyclopropyloxy-6-methoxyquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate
CID 175454053
tert-butyl 2-(cyanomethyl)-4-[7-(2,3-dihydro-1H-inden-4-yl)-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate
CID 146389653
tert-butyl 4-[6-(bromomethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylpyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 175251855
(2S)-2-(cyanomethyl)-4-[2'-[3-(dimethylamino)azetidin-1-yl]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazine-1-carboxylic acid
CID 174225809
tert-butyl (2S)-4-[7-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 172794041

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[2-chloro-6-[[(1R)-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[2-chloro-6-[[(1R)-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (CID 164523467) is tert-butyl (2S)-4-[2-chloro-6-[[(1R)-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[2-chloro-6-[[(1R)-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[2-chloro-6-[[(1R)-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is COC(=O)[C@@]1(Cc2nc(Cl)nc(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)c2[N+](=O)[O-])CCCc2ccccc21.
What is the InChIKey of tert-butyl (2S)-4-[2-chloro-6-[[(1R)-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The InChIKey is UXTTVTWNEPRKAZ-HMILPKGGSA-N. The full InChI is InChI=1S/C28H33ClN6O6/c1-27(2,3)41-26(37)34-15-14-33(17-19(34)11-13-30)23-22(35(38)39)21(31-25(29)32-23)16-28(24(36)40-4)12-7-9-18-8-5-6-10-20(18)28/h5-6,8,10,19H,7,9,11-12,14-17H2,1-4H3/t19-,28+/m0/s1.
What are the key properties of tert-butyl (2S)-4-[2-chloro-6-[[(1R)-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
tert-butyl (2S)-4-[2-chloro-6-[[(1R)-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 585.06 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[2-chloro-6-[[(1R)-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 164523467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).