tert-butyl (3S)-3-[(1S)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]piperidine-1-carboxylate

C28H36ClN5O3 — CID 140893340

IUPACtert-butyl (3S)-3-[(1S)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]piperidine-1-carboxylate
SMILESC[C@H](Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H36ClN5O3/c1-17(19-8-7-11-34(16-19)26(35)37-27(2,3)4)33-24-21-12-18(9-10-23(21)30-15-22(24)29)20-13-31-25(32-14-20)28(5,6)36/h9-10,12-15,17,19,36H,7-8,11,16H2,1-6H3,(H,30,33)/t17-,19-/m0/s1
InChIKeyIIBVBWMYPIPVHW-HKUYNNGSSA-N
MW526.08 g/mol
LogP6.02
Rot. Bonds5

About tert-butyl (3S)-3-[(1S)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[(1S)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 140893340) has the molecular formula C28H36ClN5O3 and a molecular weight of 526.08 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(1S)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(1S)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]piperidine-1-carboxylate
PubChem CID140893340
Molecular FormulaC28H36ClN5O3
Molecular Weight526.08 g/mol
Exact Mass525.25
IUPAC Nametert-butyl (3S)-3-[(1S)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]piperidine-1-carboxylate
SMILESC[C@H](Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H36ClN5O3/c1-17(19-8-7-11-34(16-19)26(35)37-27(2,3)4)33-24-21-12-18(9-10-23(21)30-15-22(24)29)20-13-31-25(32-14-20)28(5,6)36/h9-10,12-15,17,19,36H,7-8,11,16H2,1-6H3,(H,30,33)/t17-,19-/m0/s1
InChIKeyIIBVBWMYPIPVHW-HKUYNNGSSA-N
XLogP6.02
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.08
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]piperidine-1-carboxylate
CID 140893341
1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]piperidin-1-yl]ethanone
CID 135300174
2-[5-[3-chloro-4-[[(1S)-1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531354
tert-butyl 4-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 135296943
2-[5-[3-chloro-4-[[(1R)-1-chloroethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 145244491
tert-butyl 3-[1-[(4-chloro-3-pyridinyl)amino]ethyl]piperidine-1-carboxylate
CID 103910160
3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzoic acid
CID 126531644
tert-butyl 3-[1-(cyclohexylamino)ethyl]piperidine-1-carboxylate
CID 103649308
tert-butyl 3-[1-(propan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 55212997
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl (3R)-3-[(3-aminoquinolin-4-yl)amino]piperidine-1-carboxylate
CID 71212336
tert-butyl 3-[1-(2,3-dichlorophenyl)ethylamino]azepane-1-carboxylate
CID 114079617

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(1S)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(1S)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]piperidine-1-carboxylate (CID 140893340) is tert-butyl (3S)-3-[(1S)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(1S)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(1S)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]piperidine-1-carboxylate is C[C@H](Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)[C@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[(1S)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is IIBVBWMYPIPVHW-HKUYNNGSSA-N. The full InChI is InChI=1S/C28H36ClN5O3/c1-17(19-8-7-11-34(16-19)26(35)37-27(2,3)4)33-24-21-12-18(9-10-23(21)30-15-22(24)29)20-13-31-25(32-14-20)28(5,6)36/h9-10,12-15,17,19,36H,7-8,11,16H2,1-6H3,(H,30,33)/t17-,19-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(1S)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(1S)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 526.08 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(1S)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 140893340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).