tert-butyl (2R,5S)-4-[amino-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)-3-pyridinyl]methyl]-2,5-dimethylpiperazine-1-carboxylate

C28H41ClFN5O2 — CID 167103243

IUPACtert-butyl (2R,5S)-4-[amino-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)-3-pyridinyl]methyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(N)c2cc(Cl)c(-c3ccccc3F)nc2NCC(C)(C)C)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H41ClFN5O2/c1-17-15-35(26(36)37-28(6,7)8)18(2)14-34(17)24(31)20-13-21(29)23(19-11-9-10-12-22(19)30)33-25(20)32-16-27(3,4)5/h9-13,17-18,24H,14-16,31H2,1-8H3,(H,32,33)/t17-,18+,24?/m0/s1
InChIKeyWFJAYDJLLHMBJD-ZKIJEIRCSA-N
MW534.12 g/mol
LogP6.29
Rot. Bonds5

About tert-butyl (2R,5S)-4-[amino-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)-3-pyridinyl]methyl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[amino-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)-3-pyridinyl]methyl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 167103243) has the molecular formula C28H41ClFN5O2 and a molecular weight of 534.12 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[amino-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)-3-pyridinyl]methyl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[amino-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)-3-pyridinyl]methyl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID167103243
Molecular FormulaC28H41ClFN5O2
Molecular Weight534.12 g/mol
Exact Mass533.29
IUPAC Nametert-butyl (2R,5S)-4-[amino-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)-3-pyridinyl]methyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(N)c2cc(Cl)c(-c3ccccc3F)nc2NCC(C)(C)C)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H41ClFN5O2/c1-17-15-35(26(36)37-28(6,7)8)18(2)14-34(17)24(31)20-13-21(29)23(19-11-9-10-12-22(19)30)33-25(20)32-16-27(3,4)5/h9-13,17-18,24H,14-16,31H2,1-8H3,(H,32,33)/t17-,18+,24?/m0/s1
InChIKeyWFJAYDJLLHMBJD-ZKIJEIRCSA-N
XLogP6.29
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.12
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Tert-butyl 4-(5'-chloro-6-(3-fluorobenzylamino)-2,4'-bipyridin-2'-yl-amino)piperidine-1-carboxylate
CID 66936988
1-((2R,5S)-4-((Z)-6-Chloro-7-(2-fluorophenyl)-2-(methylimino)-1-neopentyl-1,2-dihydropyrido[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl)prop-2-en-1-one 2,2,2-trifluoroacetate
CID 147917378
6-Chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoyl-piperazin-1-yl]-7-(2-fluorophenyl)-1-(4-isopropyl-1-methyl-6-oxo-pyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one
CID 148505245
(M)-6-Chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoyl-piperazin-1-yl]-1-(2-isopropyl-4-methyl-3-pyridyl)-7-[norcaran-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 153292470
1-((2R,5S)-4-(6-Chloro-7-(2-fluorophenyl)-2-imino-1-neopentyl-1,2-dihydropyrido[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl)prop-2-en-1-one
CID 153292504
6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
CID 153292507
tert-butyl N-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-N-(6-(18F)fluoro-2-pyridinyl)carbamate
CID 57396297
6-Chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoyl-piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 148097347
3-[6-Chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoyl-piperazin-1-yl]-7-(2-fluorophenyl)-2-oxo-pyrido[2,3-d]pyrimidin-1-yl]-2,2-dimethyl-propanenitrile
CID 148185157
6-Chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoyl-piperazin-1-yl]-7-(2-fluorophenyl)-1-isopropyl-pyrido[2,3-d]pyrimidin-2-one
CID 149737478
6-Chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoyl-piperazin-1-yl]-7-(2-fluorophenyl)-1-(2-methoxy-2-methyl-propyl)pyrido[2,3-d]pyrimidin-2-one
CID 149940565
6-Chloro-7-(2-fluorophenyl)-1-(2-methoxy-2-methyl-propyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
CID 151762562

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[amino-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)-3-pyridinyl]methyl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[amino-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)-3-pyridinyl]methyl]-2,5-dimethylpiperazine-1-carboxylate (CID 167103243) is tert-butyl (2R,5S)-4-[amino-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)-3-pyridinyl]methyl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[amino-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)-3-pyridinyl]methyl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[amino-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)-3-pyridinyl]methyl]-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(C(N)c2cc(Cl)c(-c3ccccc3F)nc2NCC(C)(C)C)[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-4-[amino-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)-3-pyridinyl]methyl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is WFJAYDJLLHMBJD-ZKIJEIRCSA-N. The full InChI is InChI=1S/C28H41ClFN5O2/c1-17-15-35(26(36)37-28(6,7)8)18(2)14-34(17)24(31)20-13-21(29)23(19-11-9-10-12-22(19)30)33-25(20)32-16-27(3,4)5/h9-13,17-18,24H,14-16,31H2,1-8H3,(H,32,33)/t17-,18+,24?/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[amino-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)-3-pyridinyl]methyl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[amino-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)-3-pyridinyl]methyl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 534.12 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[amino-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)-3-pyridinyl]methyl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 167103243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).