2-[3-(N,2-diaminoanilino)phenyl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone

C26H29N7OS — CID 142220435

IUPAC2-[3-(N,2-diaminoanilino)phenyl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCCc1cc2c(N3CCN(C(=O)Cc4cccc(N(N)c5ccccc5N)c4)CC3)ncnc2s1
InChIInChI=1S/C26H29N7OS/c1-2-20-16-21-25(29-17-30-26(21)35-20)32-12-10-31(11-13-32)24(34)15-18-6-5-7-19(14-18)33(28)23-9-4-3-8-22(23)27/h3-9,14,16-17H,2,10-13,15,27-28H2,1H3
InChIKeyNIAVCSBQOQKGFC-UHFFFAOYSA-N
MW487.63 g/mol
LogP3.74
Rot. Bonds6

About 2-[3-(N,2-diaminoanilino)phenyl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone

2-[3-(N,2-diaminoanilino)phenyl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 142220435) has the molecular formula C26H29N7OS and a molecular weight of 487.63 g/mol. Its IUPAC name is 2-[3-(N,2-diaminoanilino)phenyl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(N,2-diaminoanilino)phenyl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID142220435
Molecular FormulaC26H29N7OS
Molecular Weight487.63 g/mol
Exact Mass487.22
IUPAC Name2-[3-(N,2-diaminoanilino)phenyl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCCc1cc2c(N3CCN(C(=O)Cc4cccc(N(N)c5ccccc5N)c4)CC3)ncnc2s1
InChIInChI=1S/C26H29N7OS/c1-2-20-16-21-25(29-17-30-26(21)35-20)32-12-10-31(11-13-32)24(34)15-18-6-5-7-19(14-18)33(28)23-9-4-3-8-22(23)27/h3-9,14,16-17H,2,10-13,15,27-28H2,1H3
InChIKeyNIAVCSBQOQKGFC-UHFFFAOYSA-N
XLogP3.74
TPSA104.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(N,2-diaminoanilino)phenyl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[3-(N,2-diaminoanilino)phenyl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone (CID 142220435) is 2-[3-(N,2-diaminoanilino)phenyl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(N,2-diaminoanilino)phenyl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3-(N,2-diaminoanilino)phenyl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone is CCc1cc2c(N3CCN(C(=O)Cc4cccc(N(N)c5ccccc5N)c4)CC3)ncnc2s1.
What is the InChIKey of 2-[3-(N,2-diaminoanilino)phenyl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is NIAVCSBQOQKGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7OS/c1-2-20-16-21-25(29-17-30-26(21)35-20)32-12-10-31(11-13-32)24(34)15-18-6-5-7-19(14-18)33(28)23-9-4-3-8-22(23)27/h3-9,14,16-17H,2,10-13,15,27-28H2,1H3.
What are the key properties of 2-[3-(N,2-diaminoanilino)phenyl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
2-[3-(N,2-diaminoanilino)phenyl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 487.63 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(N,2-diaminoanilino)phenyl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 142220435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).