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

C23H28N6O2 — CID 141404263

IUPAC[4-(4-methoxyphenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(C2(C(=O)N3CCN(c4ncnc5[nH]ccc45)CC3)CCNCC2)cc1
InChIInChI=1S/C23H28N6O2/c1-31-18-4-2-17(3-5-18)23(7-10-24-11-8-23)22(30)29-14-12-28(13-15-29)21-19-6-9-25-20(19)26-16-27-21/h2-6,9,16,24H,7-8,10-15H2,1H3,(H,25,26,27)
InChIKeyNVKCDDVXYUDWDM-UHFFFAOYSA-N
MW420.52 g/mol
LogP1.94
Rot. Bonds4

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

[4-(4-methoxyphenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 141404263) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID141404263
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name[4-(4-methoxyphenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(C2(C(=O)N3CCN(c4ncnc5[nH]ccc45)CC3)CCNCC2)cc1
InChIInChI=1S/C23H28N6O2/c1-31-18-4-2-17(3-5-18)23(7-10-24-11-8-23)22(30)29-14-12-28(13-15-29)21-19-6-9-25-20(19)26-16-27-21/h2-6,9,16,24H,7-8,10-15H2,1H3,(H,25,26,27)
InChIKeyNVKCDDVXYUDWDM-UHFFFAOYSA-N
XLogP1.94
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of [4-(4-methoxyphenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone (CID 141404263) is [4-(4-methoxyphenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(4-methoxyphenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(4-methoxyphenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone is COc1ccc(C2(C(=O)N3CCN(c4ncnc5[nH]ccc45)CC3)CCNCC2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is NVKCDDVXYUDWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-31-18-4-2-17(3-5-18)23(7-10-24-11-8-23)22(30)29-14-12-28(13-15-29)21-19-6-9-25-20(19)26-16-27-21/h2-6,9,16,24H,7-8,10-15H2,1H3,(H,25,26,27).
What are the key properties of [4-(4-methoxyphenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
[4-(4-methoxyphenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 420.52 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 141404263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).