[4-(4-tert-butylphenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone

C26H34N6O — CID 141404269

IUPAC[4-(4-tert-butylphenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCC(C)(C)c1ccc(C2(C(=O)N3CCN(c4ncnc5[nH]ccc45)CC3)CCNCC2)cc1
InChIInChI=1S/C26H34N6O/c1-25(2,3)19-4-6-20(7-5-19)26(9-12-27-13-10-26)24(33)32-16-14-31(15-17-32)23-21-8-11-28-22(21)29-18-30-23/h4-8,11,18,27H,9-10,12-17H2,1-3H3,(H,28,29,30)
InChIKeyIEJKDIGVTSQITG-UHFFFAOYSA-N
MW446.60 g/mol
LogP3.23
Rot. Bonds3

About [4-(4-tert-butylphenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone

[4-(4-tert-butylphenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 141404269) has the molecular formula C26H34N6O and a molecular weight of 446.60 g/mol. Its IUPAC name is [4-(4-tert-butylphenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-tert-butylphenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID141404269
Molecular FormulaC26H34N6O
Molecular Weight446.60 g/mol
Exact Mass446.28
IUPAC Name[4-(4-tert-butylphenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCC(C)(C)c1ccc(C2(C(=O)N3CCN(c4ncnc5[nH]ccc45)CC3)CCNCC2)cc1
InChIInChI=1S/C26H34N6O/c1-25(2,3)19-4-6-20(7-5-19)26(9-12-27-13-10-26)24(33)32-16-14-31(15-17-32)23-21-8-11-28-22(21)29-18-30-23/h4-8,11,18,27H,9-10,12-17H2,1-3H3,(H,28,29,30)
InChIKeyIEJKDIGVTSQITG-UHFFFAOYSA-N
XLogP3.23
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-tert-butylphenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of [4-(4-tert-butylphenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone (CID 141404269) is [4-(4-tert-butylphenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(4-tert-butylphenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(4-tert-butylphenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone is CC(C)(C)c1ccc(C2(C(=O)N3CCN(c4ncnc5[nH]ccc45)CC3)CCNCC2)cc1.
What is the InChIKey of [4-(4-tert-butylphenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is IEJKDIGVTSQITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O/c1-25(2,3)19-4-6-20(7-5-19)26(9-12-27-13-10-26)24(33)32-16-14-31(15-17-32)23-21-8-11-28-22(21)29-18-30-23/h4-8,11,18,27H,9-10,12-17H2,1-3H3,(H,28,29,30).
What are the key properties of [4-(4-tert-butylphenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
[4-(4-tert-butylphenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 446.60 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-tert-butylphenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 141404269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).