[4-[2-(4-aminopiperidin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone

C30H34N6OS — CID 45487837

IUPAC[4-[2-(4-aminopiperidin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N3CCC(N)CC3)nc2s1
InChIInChI=1S/C30H34N6OS/c1-2-25-20-26-27(32-30(33-28(26)38-25)36-14-12-24(31)13-15-36)34-16-18-35(19-17-34)29(37)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h3-11,20,24H,2,12-19,31H2,1H3
InChIKeyZPDAWODHBZMFBH-UHFFFAOYSA-N
MW526.71 g/mol
LogP4.81
Rot. Bonds5

About [4-[2-(4-aminopiperidin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone

[4-[2-(4-aminopiperidin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone (PubChem CID 45487837) has the molecular formula C30H34N6OS and a molecular weight of 526.71 g/mol. Its IUPAC name is [4-[2-(4-aminopiperidin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[4-[2-(4-aminopiperidin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
PubChem CID45487837
Molecular FormulaC30H34N6OS
Molecular Weight526.71 g/mol
Exact Mass526.25
IUPAC Name[4-[2-(4-aminopiperidin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N3CCC(N)CC3)nc2s1
InChIInChI=1S/C30H34N6OS/c1-2-25-20-26-27(32-30(33-28(26)38-25)36-14-12-24(31)13-15-36)34-16-18-35(19-17-34)29(37)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h3-11,20,24H,2,12-19,31H2,1H3
InChIKeyZPDAWODHBZMFBH-UHFFFAOYSA-N
XLogP4.81
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.71
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-aminopiperidin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
The IUPAC name of [4-[2-(4-aminopiperidin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone (CID 45487837) is [4-[2-(4-aminopiperidin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone.
What is the SMILES notation for [4-[2-(4-aminopiperidin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
The canonical SMILES for [4-[2-(4-aminopiperidin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone is CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N3CCC(N)CC3)nc2s1.
What is the InChIKey of [4-[2-(4-aminopiperidin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
The InChIKey is ZPDAWODHBZMFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6OS/c1-2-25-20-26-27(32-30(33-28(26)38-25)36-14-12-24(31)13-15-36)34-16-18-35(19-17-34)29(37)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h3-11,20,24H,2,12-19,31H2,1H3.
What are the key properties of [4-[2-(4-aminopiperidin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
[4-[2-(4-aminopiperidin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone has a molecular weight of 526.71 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-aminopiperidin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 45487837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).