1-[6-chloro-4-[(3,4-dichlorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid

C19H17Cl3N4O2S — CID 23289716

IUPAC1-[6-chloro-4-[(3,4-dichlorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(NCc3ccc(Cl)c(Cl)c3)c3cc(Cl)sc3n2)CC1
InChIInChI=1S/C19H17Cl3N4O2S/c20-13-2-1-10(7-14(13)21)9-23-16-12-8-15(22)29-17(12)25-19(24-16)26-5-3-11(4-6-26)18(27)28/h1-2,7-8,11H,3-6,9H2,(H,27,28)(H,23,24,25)
InChIKeyKHJQJSCAGYFUNI-UHFFFAOYSA-N
MW471.80 g/mol
LogP5.56
Rot. Bonds5

About 1-[6-chloro-4-[(3,4-dichlorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid

1-[6-chloro-4-[(3,4-dichlorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 23289716) has the molecular formula C19H17Cl3N4O2S and a molecular weight of 471.80 g/mol. Its IUPAC name is 1-[6-chloro-4-[(3,4-dichlorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-chloro-4-[(3,4-dichlorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID23289716
Molecular FormulaC19H17Cl3N4O2S
Molecular Weight471.80 g/mol
Exact Mass470.01
IUPAC Name1-[6-chloro-4-[(3,4-dichlorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(NCc3ccc(Cl)c(Cl)c3)c3cc(Cl)sc3n2)CC1
InChIInChI=1S/C19H17Cl3N4O2S/c20-13-2-1-10(7-14(13)21)9-23-16-12-8-15(22)29-17(12)25-19(24-16)26-5-3-11(4-6-26)18(27)28/h1-2,7-8,11H,3-6,9H2,(H,27,28)(H,23,24,25)
InChIKeyKHJQJSCAGYFUNI-UHFFFAOYSA-N
XLogP5.56
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.80
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-4-[(3,4-dichlorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-chloro-4-[(3,4-dichlorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 23289716) is 1-[6-chloro-4-[(3,4-dichlorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-chloro-4-[(3,4-dichlorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-chloro-4-[(3,4-dichlorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2nc(NCc3ccc(Cl)c(Cl)c3)c3cc(Cl)sc3n2)CC1.
What is the InChIKey of 1-[6-chloro-4-[(3,4-dichlorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is KHJQJSCAGYFUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N4O2S/c20-13-2-1-10(7-14(13)21)9-23-16-12-8-15(22)29-17(12)25-19(24-16)26-5-3-11(4-6-26)18(27)28/h1-2,7-8,11H,3-6,9H2,(H,27,28)(H,23,24,25).
What are the key properties of 1-[6-chloro-4-[(3,4-dichlorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid?
1-[6-chloro-4-[(3,4-dichlorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 471.80 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-4-[(3,4-dichlorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 23289716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).