4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-1-carboxamide

C25H27FN6OS — CID 73388896

IUPAC4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-1-carboxamide
SMILESCc1nn(C)cc1-c1cc2ncnc(C3CCN(C(=O)N[C@@H](C)c4ccc(F)cc4)CC3)c2s1
InChIInChI=1S/C25H27FN6OS/c1-15(17-4-6-19(26)7-5-17)29-25(33)32-10-8-18(9-11-32)23-24-21(27-14-28-23)12-22(34-24)20-13-31(3)30-16(20)2/h4-7,12-15,18H,8-11H2,1-3H3,(H,29,33)/t15-/m0/s1
InChIKeyGPOLEKVXLGLFKE-HNNXBMFYSA-N
MW478.60 g/mol
LogP5.19
Rot. Bonds4

About 4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-1-carboxamide

4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-1-carboxamide (PubChem CID 73388896) has the molecular formula C25H27FN6OS and a molecular weight of 478.60 g/mol. Its IUPAC name is 4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-1-carboxamide
PubChem CID73388896
Molecular FormulaC25H27FN6OS
Molecular Weight478.60 g/mol
Exact Mass478.20
IUPAC Name4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-1-carboxamide
SMILESCc1nn(C)cc1-c1cc2ncnc(C3CCN(C(=O)N[C@@H](C)c4ccc(F)cc4)CC3)c2s1
InChIInChI=1S/C25H27FN6OS/c1-15(17-4-6-19(26)7-5-17)29-25(33)32-10-8-18(9-11-32)23-24-21(27-14-28-23)12-22(34-24)20-13-31(3)30-16(20)2/h4-7,12-15,18H,8-11H2,1-3H3,(H,29,33)/t15-/m0/s1
InChIKeyGPOLEKVXLGLFKE-HNNXBMFYSA-N
XLogP5.19
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-1-carboxamide?
The IUPAC name of 4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-1-carboxamide (CID 73388896) is 4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-1-carboxamide is Cc1nn(C)cc1-c1cc2ncnc(C3CCN(C(=O)N[C@@H](C)c4ccc(F)cc4)CC3)c2s1.
What is the InChIKey of 4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-1-carboxamide?
The InChIKey is GPOLEKVXLGLFKE-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H27FN6OS/c1-15(17-4-6-19(26)7-5-17)29-25(33)32-10-8-18(9-11-32)23-24-21(27-14-28-23)12-22(34-24)20-13-31(3)30-16(20)2/h4-7,12-15,18H,8-11H2,1-3H3,(H,29,33)/t15-/m0/s1.
What are the key properties of 4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-1-carboxamide?
4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-1-carboxamide has a molecular weight of 478.60 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 73388896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).