tert-butyl 3-[[6-(2,6-dichlorophenyl)-2-[(3-hydroxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate

C30H33Cl2N5O3 — CID 67428728

IUPACtert-butyl 3-[[6-(2,6-dichlorophenyl)-2-[(3-hydroxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Cn2c(-c3c(Cl)cccc3Cl)cc3cnc(NCc4cccc(O)c4)nc32)C1
InChIInChI=1S/C30H33Cl2N5O3/c1-30(2,3)40-29(39)36-12-6-8-20(17-36)18-37-25(26-23(31)10-5-11-24(26)32)14-21-16-34-28(35-27(21)37)33-15-19-7-4-9-22(38)13-19/h4-5,7,9-11,13-14,16,20,38H,6,8,12,15,17-18H2,1-3H3,(H,33,34,35)
InChIKeyMWEMRBNSVRMRSB-UHFFFAOYSA-N
MW582.53 g/mol
LogP7.37
Rot. Bonds6

About tert-butyl 3-[[6-(2,6-dichlorophenyl)-2-[(3-hydroxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate

tert-butyl 3-[[6-(2,6-dichlorophenyl)-2-[(3-hydroxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate (PubChem CID 67428728) has the molecular formula C30H33Cl2N5O3 and a molecular weight of 582.53 g/mol. Its IUPAC name is tert-butyl 3-[[6-(2,6-dichlorophenyl)-2-[(3-hydroxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-(2,6-dichlorophenyl)-2-[(3-hydroxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate
PubChem CID67428728
Molecular FormulaC30H33Cl2N5O3
Molecular Weight582.53 g/mol
Exact Mass581.20
IUPAC Nametert-butyl 3-[[6-(2,6-dichlorophenyl)-2-[(3-hydroxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Cn2c(-c3c(Cl)cccc3Cl)cc3cnc(NCc4cccc(O)c4)nc32)C1
InChIInChI=1S/C30H33Cl2N5O3/c1-30(2,3)40-29(39)36-12-6-8-20(17-36)18-37-25(26-23(31)10-5-11-24(26)32)14-21-16-34-28(35-27(21)37)33-15-19-7-4-9-22(38)13-19/h4-5,7,9-11,13-14,16,20,38H,6,8,12,15,17-18H2,1-3H3,(H,33,34,35)
InChIKeyMWEMRBNSVRMRSB-UHFFFAOYSA-N
XLogP7.37
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.53
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[6-(2,6-dichlorophenyl)-2-[(3-hydroxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-[[6-(2,6-dichlorophenyl)-2-[(3-hydroxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate
CID 58423720
tert-butyl 3-[[2-(benzylamino)-6-(2,6-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate
CID 67416831
tert-butyl 3-[[2-[(3-chloro-4-hydroxyphenyl)methylamino]-6-(2,6-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate
CID 67417813
tert-butyl 3-[[8-(2-chloro-6-fluorophenyl)-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate
CID 66937736
tert-butyl (3S)-3-[[8-(2,6-dichlorophenyl)-2-[(3-fluoro-4-methoxyphenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate
CID 58155857
tert-butyl (3R)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate
CID 67417875
tert-butyl 3-[(2-chloro-6-methylanilino)methyl]piperidine-1-carboxylate
CID 103759250
tert-butyl (3R)-3-[[6-hydroxy-2-(2-methylphenyl)-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate
CID 91566879
tert-butyl 3-[(6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 21090321
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate
CID 53256485
tert-butyl (3S)-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 86619793
tert-butyl (3S)-3-[[(2-chloropyrimidin-4-yl)methylamino]methyl]piperidine-1-carboxylate
CID 97172343

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-(2,6-dichlorophenyl)-2-[(3-hydroxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-(2,6-dichlorophenyl)-2-[(3-hydroxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate (CID 67428728) is tert-butyl 3-[[6-(2,6-dichlorophenyl)-2-[(3-hydroxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-(2,6-dichlorophenyl)-2-[(3-hydroxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-(2,6-dichlorophenyl)-2-[(3-hydroxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Cn2c(-c3c(Cl)cccc3Cl)cc3cnc(NCc4cccc(O)c4)nc32)C1.
What is the InChIKey of tert-butyl 3-[[6-(2,6-dichlorophenyl)-2-[(3-hydroxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate?
The InChIKey is MWEMRBNSVRMRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N5O3/c1-30(2,3)40-29(39)36-12-6-8-20(17-36)18-37-25(26-23(31)10-5-11-24(26)32)14-21-16-34-28(35-27(21)37)33-15-19-7-4-9-22(38)13-19/h4-5,7,9-11,13-14,16,20,38H,6,8,12,15,17-18H2,1-3H3,(H,33,34,35).
What are the key properties of tert-butyl 3-[[6-(2,6-dichlorophenyl)-2-[(3-hydroxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[6-(2,6-dichlorophenyl)-2-[(3-hydroxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate has a molecular weight of 582.53 g/mol, XLogP of 7.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-(2,6-dichlorophenyl)-2-[(3-hydroxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 67428728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).