2-[(3R,5S)-4-[2-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-5-carbaldehyde

C26H29N5O2S — CID 173470705

IUPAC2-[(3R,5S)-4-[2-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-5-carbaldehyde
SMILESC[C@@H]1CN(c2ncc(C=O)cn2)C[C@H](C)N1CC(=O)N1CC=C(c2cccc3ccsc23)CC1
InChIInChI=1S/C26H29N5O2S/c1-18-14-30(26-27-12-20(17-32)13-28-26)15-19(2)31(18)16-24(33)29-9-6-21(7-10-29)23-5-3-4-22-8-11-34-25(22)23/h3-6,8,11-13,17-19H,7,9-10,14-16H2,1-2H3/t18-,19+
InChIKeyPIGOXWSCBXPZCF-KDURUIRLSA-N
MW475.62 g/mol
LogP3.72
Rot. Bonds5

About 2-[(3R,5S)-4-[2-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-5-carbaldehyde

2-[(3R,5S)-4-[2-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-5-carbaldehyde (PubChem CID 173470705) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is 2-[(3R,5S)-4-[2-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-[(3R,5S)-4-[2-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-5-carbaldehyde
PubChem CID173470705
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC Name2-[(3R,5S)-4-[2-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-5-carbaldehyde
SMILESC[C@@H]1CN(c2ncc(C=O)cn2)C[C@H](C)N1CC(=O)N1CC=C(c2cccc3ccsc23)CC1
InChIInChI=1S/C26H29N5O2S/c1-18-14-30(26-27-12-20(17-32)13-28-26)15-19(2)31(18)16-24(33)29-9-6-21(7-10-29)23-5-3-4-22-8-11-34-25(22)23/h3-6,8,11-13,17-19H,7,9-10,14-16H2,1-2H3/t18-,19+
InChIKeyPIGOXWSCBXPZCF-KDURUIRLSA-N
XLogP3.72
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-4-[2-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-5-carbaldehyde?
The IUPAC name of 2-[(3R,5S)-4-[2-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-5-carbaldehyde (CID 173470705) is 2-[(3R,5S)-4-[2-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-[(3R,5S)-4-[2-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-[(3R,5S)-4-[2-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-5-carbaldehyde is C[C@@H]1CN(c2ncc(C=O)cn2)C[C@H](C)N1CC(=O)N1CC=C(c2cccc3ccsc23)CC1.
What is the InChIKey of 2-[(3R,5S)-4-[2-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-5-carbaldehyde?
The InChIKey is PIGOXWSCBXPZCF-KDURUIRLSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-18-14-30(26-27-12-20(17-32)13-28-26)15-19(2)31(18)16-24(33)29-9-6-21(7-10-29)23-5-3-4-22-8-11-34-25(22)23/h3-6,8,11-13,17-19H,7,9-10,14-16H2,1-2H3/t18-,19+.
What are the key properties of 2-[(3R,5S)-4-[2-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-5-carbaldehyde?
2-[(3R,5S)-4-[2-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-5-carbaldehyde has a molecular weight of 475.62 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-4-[2-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 173470705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).