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

C30H33Cl2N5O2 — CID 67416831

IUPACtert-butyl 3-[[2-(benzylamino)-6-(2,6-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Cn2c(-c3c(Cl)cccc3Cl)cc3cnc(NCc4ccccc4)nc32)C1
InChIInChI=1S/C30H33Cl2N5O2/c1-30(2,3)39-29(38)36-14-8-11-21(18-36)19-37-25(26-23(31)12-7-13-24(26)32)15-22-17-34-28(35-27(22)37)33-16-20-9-5-4-6-10-20/h4-7,9-10,12-13,15,17,21H,8,11,14,16,18-19H2,1-3H3,(H,33,34,35)
InChIKeyNREGZCPQMATCPP-UHFFFAOYSA-N
MW566.53 g/mol
LogP7.66
Rot. Bonds6

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

tert-butyl 3-[[2-(benzylamino)-6-(2,6-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate (PubChem CID 67416831) has the molecular formula C30H33Cl2N5O2 and a molecular weight of 566.53 g/mol. Its IUPAC name is tert-butyl 3-[[2-(benzylamino)-6-(2,6-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(benzylamino)-6-(2,6-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate
PubChem CID67416831
Molecular FormulaC30H33Cl2N5O2
Molecular Weight566.53 g/mol
Exact Mass565.20
IUPAC Nametert-butyl 3-[[2-(benzylamino)-6-(2,6-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Cn2c(-c3c(Cl)cccc3Cl)cc3cnc(NCc4ccccc4)nc32)C1
InChIInChI=1S/C30H33Cl2N5O2/c1-30(2,3)39-29(38)36-14-8-11-21(18-36)19-37-25(26-23(31)12-7-13-24(26)32)15-22-17-34-28(35-27(22)37)33-16-20-9-5-4-6-10-20/h4-7,9-10,12-13,15,17,21H,8,11,14,16,18-19H2,1-3H3,(H,33,34,35)
InChIKeyNREGZCPQMATCPP-UHFFFAOYSA-N
XLogP7.66
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.53
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl 3-[[6-(2,6-dichlorophenyl)-2-[(3-hydroxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate
CID 67428728
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-[(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 3-[(6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 21090321
tert-butyl (3S)-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 86619793
tert-butyl 3-[[[2-chloro-5-[2-(2-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 76782563
tert-butyl 3-[2-amino-6-[2-(benzylamino)-6-hydroxyphenyl]pyrimidin-4-yl]piperidine-1-carboxylate
CID 135618223
tert-butyl (3R)-3-[(quinoxalin-2-ylamino)methyl]piperidine-1-carboxylate
CID 95929019

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(benzylamino)-6-(2,6-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-(benzylamino)-6-(2,6-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate (CID 67416831) is tert-butyl 3-[[2-(benzylamino)-6-(2,6-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-(benzylamino)-6-(2,6-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-(benzylamino)-6-(2,6-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Cn2c(-c3c(Cl)cccc3Cl)cc3cnc(NCc4ccccc4)nc32)C1.
What is the InChIKey of tert-butyl 3-[[2-(benzylamino)-6-(2,6-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate?
The InChIKey is NREGZCPQMATCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N5O2/c1-30(2,3)39-29(38)36-14-8-11-21(18-36)19-37-25(26-23(31)12-7-13-24(26)32)15-22-17-34-28(35-27(22)37)33-16-20-9-5-4-6-10-20/h4-7,9-10,12-13,15,17,21H,8,11,14,16,18-19H2,1-3H3,(H,33,34,35).
What are the key properties of tert-butyl 3-[[2-(benzylamino)-6-(2,6-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[2-(benzylamino)-6-(2,6-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate has a molecular weight of 566.53 g/mol, XLogP of 7.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(benzylamino)-6-(2,6-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 67416831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).