tert-butyl N-[4-[1-(4-chlorophenyl)butylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate

C27H35ClN6O3 — CID 143788153

IUPACtert-butyl N-[4-[1-(4-chlorophenyl)butylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
SMILESCCCC(NC(=O)C1(NC(=O)OC(C)(C)C)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C27H35ClN6O3/c1-5-6-21(18-7-9-19(28)10-8-18)32-24(35)27(33-25(36)37-26(2,3)4)12-15-34(16-13-27)23-20-11-14-29-22(20)30-17-31-23/h7-11,14,17,21H,5-6,12-13,15-16H2,1-4H3,(H,32,35)(H,33,36)(H,29,30,31)
InChIKeyOHUJGZGEMCCATN-UHFFFAOYSA-N
MW527.07 g/mol
LogP5.13
Rot. Bonds7

About tert-butyl N-[4-[1-(4-chlorophenyl)butylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate

tert-butyl N-[4-[1-(4-chlorophenyl)butylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate (PubChem CID 143788153) has the molecular formula C27H35ClN6O3 and a molecular weight of 527.07 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(4-chlorophenyl)butylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-(4-chlorophenyl)butylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
PubChem CID143788153
Molecular FormulaC27H35ClN6O3
Molecular Weight527.07 g/mol
Exact Mass526.25
IUPAC Nametert-butyl N-[4-[1-(4-chlorophenyl)butylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
SMILESCCCC(NC(=O)C1(NC(=O)OC(C)(C)C)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C27H35ClN6O3/c1-5-6-21(18-7-9-19(28)10-8-18)32-24(35)27(33-25(36)37-26(2,3)4)12-15-34(16-13-27)23-20-11-14-29-22(20)30-17-31-23/h7-11,14,17,21H,5-6,12-13,15-16H2,1-4H3,(H,32,35)(H,33,36)(H,29,30,31)
InChIKeyOHUJGZGEMCCATN-UHFFFAOYSA-N
XLogP5.13
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.07
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

CID 176576236
CID 176576236
tert-butyl 4-[[1-[2-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176761025
tert-butyl N-[4-[[(1S)-3-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
CID 176760858
tert-butyl N-[4-[[(1S)-3-[4-[2-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
CID 176761090
tert-butyl N-[4-[[3-amino-1-(4-chlorophenyl)propyl]carbamoyl]-1-[5-ethenyl-6-(methylamino)pyrimidin-4-yl]piperidin-4-yl]carbamate
CID 146603090
benzyl 4-[1-[2-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carboxylate
CID 176761006
[4-[[1-(4-chlorophenyl)-2-pyrazol-1-ylethyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamic acid
CID 135365588
tert-butyl 2-[4-[[1-(4-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]acetate
CID 153062777
tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperazin-1-ylpropyl]carbamoyl]-1-(6-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
CID 176576292
tert-butyl N-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]-N-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethyl]carbamate
CID 176760838
1-bicyclo[1.1.0]butanyl-[3-(3-methylphenyl)piperidin-1-yl]methanone;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[5-[(2-cyclohexyl-2-formamidoacetyl)amino]pentoxy]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;ethane
CID 176578245
tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[[4-[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
CID 176761078

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-(4-chlorophenyl)butylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-(4-chlorophenyl)butylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate (CID 143788153) is tert-butyl N-[4-[1-(4-chlorophenyl)butylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-(4-chlorophenyl)butylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-(4-chlorophenyl)butylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate is CCCC(NC(=O)C1(NC(=O)OC(C)(C)C)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[4-[1-(4-chlorophenyl)butylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?
The InChIKey is OHUJGZGEMCCATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN6O3/c1-5-6-21(18-7-9-19(28)10-8-18)32-24(35)27(33-25(36)37-26(2,3)4)12-15-34(16-13-27)23-20-11-14-29-22(20)30-17-31-23/h7-11,14,17,21H,5-6,12-13,15-16H2,1-4H3,(H,32,35)(H,33,36)(H,29,30,31).
What are the key properties of tert-butyl N-[4-[1-(4-chlorophenyl)butylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?
tert-butyl N-[4-[1-(4-chlorophenyl)butylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate has a molecular weight of 527.07 g/mol, XLogP of 5.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-(4-chlorophenyl)butylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate is sourced from PubChem (CID 143788153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).