4-[6-[1-(cyclopropanecarbonyl)piperidin-4-yl]thieno[3,2-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide

C27H31FN6O2S — CID 73388971

IUPAC4-[6-[1-(cyclopropanecarbonyl)piperidin-4-yl]thieno[3,2-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
SMILESO=C(NCc1ccc(F)cc1)N1CCN(c2ncnc3cc(C4CCN(C(=O)C5CC5)CC4)sc23)CC1
InChIInChI=1S/C27H31FN6O2S/c28-21-5-1-18(2-6-21)16-29-27(36)34-13-11-32(12-14-34)25-24-22(30-17-31-25)15-23(37-24)19-7-9-33(10-8-19)26(35)20-3-4-20/h1-2,5-6,15,17,19-20H,3-4,7-14,16H2,(H,29,36)
InChIKeyAFUSQLMGUGDTDK-UHFFFAOYSA-N
MW522.65 g/mol
LogP3.98
Rot. Bonds5

About 4-[6-[1-(cyclopropanecarbonyl)piperidin-4-yl]thieno[3,2-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide

4-[6-[1-(cyclopropanecarbonyl)piperidin-4-yl]thieno[3,2-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide (PubChem CID 73388971) has the molecular formula C27H31FN6O2S and a molecular weight of 522.65 g/mol. Its IUPAC name is 4-[6-[1-(cyclopropanecarbonyl)piperidin-4-yl]thieno[3,2-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-[1-(cyclopropanecarbonyl)piperidin-4-yl]thieno[3,2-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
PubChem CID73388971
Molecular FormulaC27H31FN6O2S
Molecular Weight522.65 g/mol
Exact Mass522.22
IUPAC Name4-[6-[1-(cyclopropanecarbonyl)piperidin-4-yl]thieno[3,2-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
SMILESO=C(NCc1ccc(F)cc1)N1CCN(c2ncnc3cc(C4CCN(C(=O)C5CC5)CC4)sc23)CC1
InChIInChI=1S/C27H31FN6O2S/c28-21-5-1-18(2-6-21)16-29-27(36)34-13-11-32(12-14-34)25-24-22(30-17-31-25)15-23(37-24)19-7-9-33(10-8-19)26(35)20-3-4-20/h1-2,5-6,15,17,19-20H,3-4,7-14,16H2,(H,29,36)
InChIKeyAFUSQLMGUGDTDK-UHFFFAOYSA-N
XLogP3.98
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[1-(cyclopropanecarbonyl)piperidin-4-yl]thieno[3,2-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[6-[1-(cyclopropanecarbonyl)piperidin-4-yl]thieno[3,2-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide (CID 73388971) is 4-[6-[1-(cyclopropanecarbonyl)piperidin-4-yl]thieno[3,2-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-[1-(cyclopropanecarbonyl)piperidin-4-yl]thieno[3,2-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[6-[1-(cyclopropanecarbonyl)piperidin-4-yl]thieno[3,2-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide is O=C(NCc1ccc(F)cc1)N1CCN(c2ncnc3cc(C4CCN(C(=O)C5CC5)CC4)sc23)CC1.
What is the InChIKey of 4-[6-[1-(cyclopropanecarbonyl)piperidin-4-yl]thieno[3,2-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
The InChIKey is AFUSQLMGUGDTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O2S/c28-21-5-1-18(2-6-21)16-29-27(36)34-13-11-32(12-14-34)25-24-22(30-17-31-25)15-23(37-24)19-7-9-33(10-8-19)26(35)20-3-4-20/h1-2,5-6,15,17,19-20H,3-4,7-14,16H2,(H,29,36).
What are the key properties of 4-[6-[1-(cyclopropanecarbonyl)piperidin-4-yl]thieno[3,2-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
4-[6-[1-(cyclopropanecarbonyl)piperidin-4-yl]thieno[3,2-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide has a molecular weight of 522.65 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[1-(cyclopropanecarbonyl)piperidin-4-yl]thieno[3,2-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 73388971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).