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

C22H25BrN6O — CID 141404259

IUPAC[4-(4-bromophenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(N1CCN(c2ncnc3[nH]ccc23)CC1)C1(c2ccc(Br)cc2)CCNCC1
InChIInChI=1S/C22H25BrN6O/c23-17-3-1-16(2-4-17)22(6-9-24-10-7-22)21(30)29-13-11-28(12-14-29)20-18-5-8-25-19(18)26-15-27-20/h1-5,8,15,24H,6-7,9-14H2,(H,25,26,27)
InChIKeyBZOICKIWNCYJCN-UHFFFAOYSA-N
MW469.39 g/mol
LogP2.69
Rot. Bonds3

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

[4-(4-bromophenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 141404259) has the molecular formula C22H25BrN6O and a molecular weight of 469.39 g/mol. Its IUPAC name is [4-(4-bromophenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-bromophenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID141404259
Molecular FormulaC22H25BrN6O
Molecular Weight469.39 g/mol
Exact Mass468.13
IUPAC Name[4-(4-bromophenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(N1CCN(c2ncnc3[nH]ccc23)CC1)C1(c2ccc(Br)cc2)CCNCC1
InChIInChI=1S/C22H25BrN6O/c23-17-3-1-16(2-4-17)22(6-9-24-10-7-22)21(30)29-13-11-28(12-14-29)20-18-5-8-25-19(18)26-15-27-20/h1-5,8,15,24H,6-7,9-14H2,(H,25,26,27)
InChIKeyBZOICKIWNCYJCN-UHFFFAOYSA-N
XLogP2.69
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of [4-(4-bromophenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone (CID 141404259) is [4-(4-bromophenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(4-bromophenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(4-bromophenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone is O=C(N1CCN(c2ncnc3[nH]ccc23)CC1)C1(c2ccc(Br)cc2)CCNCC1.
What is the InChIKey of [4-(4-bromophenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is BZOICKIWNCYJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN6O/c23-17-3-1-16(2-4-17)22(6-9-24-10-7-22)21(30)29-13-11-28(12-14-29)20-18-5-8-25-19(18)26-15-27-20/h1-5,8,15,24H,6-7,9-14H2,(H,25,26,27).
What are the key properties of [4-(4-bromophenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
[4-(4-bromophenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 469.39 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromophenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 141404259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).