tert-butyl 4-[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]anilino]piperidine-1-carboxylate

C29H35ClN4O3 — CID 58199849

IUPACtert-butyl 4-[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]anilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cccc(-c3ccnc(CCCc4ccc(O)c(Cl)c4)n3)c2)CC1
InChIInChI=1S/C29H35ClN4O3/c1-29(2,3)37-28(36)34-16-13-22(14-17-34)32-23-8-5-7-21(19-23)25-12-15-31-27(33-25)9-4-6-20-10-11-26(35)24(30)18-20/h5,7-8,10-12,15,18-19,22,32,35H,4,6,9,13-14,16-17H2,1-3H3
InChIKeyHTAINPIMKMUTFI-UHFFFAOYSA-N
MW523.08 g/mol
LogP6.49
Rot. Bonds7

About tert-butyl 4-[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]anilino]piperidine-1-carboxylate

tert-butyl 4-[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]anilino]piperidine-1-carboxylate (PubChem CID 58199849) has the molecular formula C29H35ClN4O3 and a molecular weight of 523.08 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]anilino]piperidine-1-carboxylate
PubChem CID58199849
Molecular FormulaC29H35ClN4O3
Molecular Weight523.08 g/mol
Exact Mass522.24
IUPAC Nametert-butyl 4-[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]anilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cccc(-c3ccnc(CCCc4ccc(O)c(Cl)c4)n3)c2)CC1
InChIInChI=1S/C29H35ClN4O3/c1-29(2,3)37-28(36)34-16-13-22(14-17-34)32-23-8-5-7-21(19-23)25-12-15-31-27(33-25)9-4-6-20-10-11-26(35)24(30)18-20/h5,7-8,10-12,15,18-19,22,32,35H,4,6,9,13-14,16-17H2,1-3H3
InChIKeyHTAINPIMKMUTFI-UHFFFAOYSA-N
XLogP6.49
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.08
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]anilino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[3-(2-chloropyrimidin-4-yl)phenyl]ethyl]piperidine-1-carboxylate
CID 86603296
tert-butyl 4-[2-[(3,4-dichlorophenyl)methyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 167388806
tert-butyl 4-[3-[[ethyl(methyl)amino]methyl]anilino]piperidine-1-carboxylate;ethane
CID 143307618
tert-butyl 4-(3-methoxyanilino)piperidine-1-carboxylate
CID 22557965
tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate
CID 103980355
tert-butyl 4-(quinolin-3-ylamino)piperidine-1-carboxylate
CID 67196651
tert-butyl 4-(3H-benzimidazol-5-ylamino)piperidine-1-carboxylate
CID 22100837
tert-butyl 4-(3-methoxyanilino)azepane-1-carboxylate
CID 103980589
tert-butyl 4-(4-chloro-3-fluoroanilino)azepane-1-carboxylate
CID 103981287
tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-methoxyphenyl]methylamino]piperidine-1-carboxylate
CID 86603291
tert-butyl (4S)-4-[4-(2-hydroxyethyl)anilino]azepane-1-carboxylate
CID 99853020
tert-butyl 4-[2-cyano-4-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate
CID 162081133

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]anilino]piperidine-1-carboxylate (CID 58199849) is tert-butyl 4-[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]anilino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cccc(-c3ccnc(CCCc4ccc(O)c(Cl)c4)n3)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]anilino]piperidine-1-carboxylate?
The InChIKey is HTAINPIMKMUTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4O3/c1-29(2,3)37-28(36)34-16-13-22(14-17-34)32-23-8-5-7-21(19-23)25-12-15-31-27(33-25)9-4-6-20-10-11-26(35)24(30)18-20/h5,7-8,10-12,15,18-19,22,32,35H,4,6,9,13-14,16-17H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]anilino]piperidine-1-carboxylate?
tert-butyl 4-[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]anilino]piperidine-1-carboxylate has a molecular weight of 523.08 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]anilino]piperidine-1-carboxylate is sourced from PubChem (CID 58199849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).