tert-butyl 4-[5-[[3-(cyclopropanecarbonyl)-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate

C32H32Cl2N6O4 — CID 86692945

IUPACtert-butyl 4-[5-[[3-(cyclopropanecarbonyl)-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cn2)CC1
InChIInChI=1S/C32H32Cl2N6O4/c1-32(2,3)44-31(43)40-10-8-39(9-11-40)30-36-15-21(16-37-30)38-27-22-12-19(20-13-24(33)29(42)25(34)14-20)6-7-26(22)35-17-23(27)28(41)18-4-5-18/h6-7,12-18,42H,4-5,8-11H2,1-3H3,(H,35,38)
InChIKeyHKGCHDACDOMNEV-UHFFFAOYSA-N
MW635.55 g/mol
LogP7.10
Rot. Bonds6

About tert-butyl 4-[5-[[3-(cyclopropanecarbonyl)-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[[3-(cyclopropanecarbonyl)-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 86692945) has the molecular formula C32H32Cl2N6O4 and a molecular weight of 635.55 g/mol. Its IUPAC name is tert-butyl 4-[5-[[3-(cyclopropanecarbonyl)-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[3-(cyclopropanecarbonyl)-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID86692945
Molecular FormulaC32H32Cl2N6O4
Molecular Weight635.55 g/mol
Exact Mass634.19
IUPAC Nametert-butyl 4-[5-[[3-(cyclopropanecarbonyl)-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cn2)CC1
InChIInChI=1S/C32H32Cl2N6O4/c1-32(2,3)44-31(43)40-10-8-39(9-11-40)30-36-15-21(16-37-30)38-27-22-12-19(20-13-24(33)29(42)25(34)14-20)6-7-26(22)35-17-23(27)28(41)18-4-5-18/h6-7,12-18,42H,4-5,8-11H2,1-3H3,(H,35,38)
InChIKeyHKGCHDACDOMNEV-UHFFFAOYSA-N
XLogP7.10
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.55
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[5-[[3-(cyclopropanecarbonyl)-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[4-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]cyclohexyl]carbamate
CID 86692904
cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]cyclohexyl]amino]quinolin-3-yl]methanone
CID 163841876
1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]propan-1-one
CID 86692981
tert-butyl N-[4-[[3-(cyclopropanecarbonyl)-6-(2,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]cyclohexyl]carbamate
CID 86692903
tert-butyl 4-[4-[4-anilino-3-(cyclopropylcarbamoyl)quinolin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 171478041
(2S)-2-[[4-[[2-(4-aminopiperidin-1-yl)pyrimidin-5-yl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]-cyclopropylamino]-4-methylsulfanylbutanoic acid
CID 118658921
tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 58525018
2,4-bis[4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]piperazin-1-yl]-1,5-bis(dimethylamino)pentan-3-one
CID 175280451
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-1-one
CID 66716872
[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopentylmethanone;hydrochloride
CID 162337375
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]quinolin-3-yl]ethanone
CID 66715945
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[2-(dimethylamino)ethyl]cyclohexyl]amino]quinolin-3-yl]ethanone;hydrochloride
CID 66716086

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[3-(cyclopropanecarbonyl)-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[3-(cyclopropanecarbonyl)-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate (CID 86692945) is tert-butyl 4-[5-[[3-(cyclopropanecarbonyl)-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[3-(cyclopropanecarbonyl)-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[3-(cyclopropanecarbonyl)-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-[[3-(cyclopropanecarbonyl)-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is HKGCHDACDOMNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2N6O4/c1-32(2,3)44-31(43)40-10-8-39(9-11-40)30-36-15-21(16-37-30)38-27-22-12-19(20-13-24(33)29(42)25(34)14-20)6-7-26(22)35-17-23(27)28(41)18-4-5-18/h6-7,12-18,42H,4-5,8-11H2,1-3H3,(H,35,38).
What are the key properties of tert-butyl 4-[5-[[3-(cyclopropanecarbonyl)-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-[[3-(cyclopropanecarbonyl)-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 635.55 g/mol, XLogP of 7.10, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[3-(cyclopropanecarbonyl)-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 86692945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).