N-(2-methoxy-3-phenoxypropyl)-N-methyl-1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine

C28H32N4O2S — CID 52948572

IUPACN-(2-methoxy-3-phenoxypropyl)-N-methyl-1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine
SMILESCOC(COc1ccccc1)CN(C)C1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C28H32N4O2S/c1-31(17-24(33-2)18-34-23-11-7-4-8-12-23)22-13-15-32(16-14-22)27-26-25(21-9-5-3-6-10-21)19-35-28(26)30-20-29-27/h3-12,19-20,22,24H,13-18H2,1-2H3
InChIKeyNOZLAVWBFKCRQL-UHFFFAOYSA-N
MW488.66 g/mol
LogP5.35
Rot. Bonds9

About N-(2-methoxy-3-phenoxypropyl)-N-methyl-1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine

N-(2-methoxy-3-phenoxypropyl)-N-methyl-1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine (PubChem CID 52948572) has the molecular formula C28H32N4O2S and a molecular weight of 488.66 g/mol. Its IUPAC name is N-(2-methoxy-3-phenoxypropyl)-N-methyl-1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine.

Molecular Properties

Compound NameN-(2-methoxy-3-phenoxypropyl)-N-methyl-1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine
PubChem CID52948572
Molecular FormulaC28H32N4O2S
Molecular Weight488.66 g/mol
Exact Mass488.22
IUPAC NameN-(2-methoxy-3-phenoxypropyl)-N-methyl-1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine
SMILESCOC(COc1ccccc1)CN(C)C1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C28H32N4O2S/c1-31(17-24(33-2)18-34-23-11-7-4-8-12-23)22-13-15-32(16-14-22)27-26-25(21-9-5-3-6-10-21)19-35-28(26)30-20-29-27/h3-12,19-20,22,24H,13-18H2,1-2H3
InChIKeyNOZLAVWBFKCRQL-UHFFFAOYSA-N
XLogP5.35
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.66
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5,6-Dimethyl-4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 1999904
4-(2-Hydroxy-3-(1-(5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4-yl)piperidin-4-ylamino)propoxy)phenol
CID 24936492
4-(2-Hydroxy-3-(1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-ylamino)propoxy)-2-(hydroxymethyl)phenol
CID 24936626
3-(2-Hydroxy-3-(1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-ylamino)propoxy)phenol
CID 24936881
2-Ethyl-4-(2-hydroxy-3-(1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-ylamino)propoxy)phenol
CID 24936885
4-(2-Hydroxy-3-(1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-ylamino)propoxy)-2-(methoxymethyl)phenol
CID 24937389
(2S)-2-[[6-(2-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 78319175
2-[[5-(4-Methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethanol
CID 1946404
3-{[5-(4-Methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}propan-1-ol
CID 1948833
5-(2,3-Dihydro-benzo[1,4]dioxin-2-yl)-4-piperidin-1-yl-thieno[2,3-d]pyrimidine
CID 2958647
4-[4-(3-Fluoro-4-methoxybenzyl)piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
CID 3801413
4-[4-(5-Fluoro-2-methoxybenzyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine
CID 4389209

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-3-phenoxypropyl)-N-methyl-1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
The IUPAC name of N-(2-methoxy-3-phenoxypropyl)-N-methyl-1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine (CID 52948572) is N-(2-methoxy-3-phenoxypropyl)-N-methyl-1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine.
What is the SMILES notation for N-(2-methoxy-3-phenoxypropyl)-N-methyl-1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
The canonical SMILES for N-(2-methoxy-3-phenoxypropyl)-N-methyl-1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine is COC(COc1ccccc1)CN(C)C1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1.
What is the InChIKey of N-(2-methoxy-3-phenoxypropyl)-N-methyl-1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
The InChIKey is NOZLAVWBFKCRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2S/c1-31(17-24(33-2)18-34-23-11-7-4-8-12-23)22-13-15-32(16-14-22)27-26-25(21-9-5-3-6-10-21)19-35-28(26)30-20-29-27/h3-12,19-20,22,24H,13-18H2,1-2H3.
What are the key properties of N-(2-methoxy-3-phenoxypropyl)-N-methyl-1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
N-(2-methoxy-3-phenoxypropyl)-N-methyl-1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine has a molecular weight of 488.66 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-3-phenoxypropyl)-N-methyl-1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine is sourced from PubChem (CID 52948572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).