7-(furan-3-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one

C38H38N6O4S2 — CID 138608605

IUPAC7-(furan-3-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one
SMILESCc1ccc(-c2ncc(CN3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(-c7ccoc7)scc6c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIInChI=1S/C38H38N6O4S2/c1-25-7-8-27(17-39-25)35-40-18-29(50-35)19-42-13-9-30(31(20-42)26-5-3-2-4-6-26)36(45)43-14-11-38(47,12-15-43)23-44-24-41-33-32(37(44)46)22-49-34(33)28-10-16-48-21-28/h2-8,10,16-18,21-22,24,30-31,47H,9,11-15,19-20,23H2,1H3/t30-,31+/m1/s1
InChIKeyVBAFTOVZVGSBFD-JSOSNVBQSA-N
MW706.89 g/mol
LogP6.20
Rot. Bonds8

About 7-(furan-3-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one

7-(furan-3-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one (PubChem CID 138608605) has the molecular formula C38H38N6O4S2 and a molecular weight of 706.89 g/mol. Its IUPAC name is 7-(furan-3-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(furan-3-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one
PubChem CID138608605
Molecular FormulaC38H38N6O4S2
Molecular Weight706.89 g/mol
Exact Mass706.24
IUPAC Name7-(furan-3-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one
SMILESCc1ccc(-c2ncc(CN3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(-c7ccoc7)scc6c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIInChI=1S/C38H38N6O4S2/c1-25-7-8-27(17-39-25)35-40-18-29(50-35)19-42-13-9-30(31(20-42)26-5-3-2-4-6-26)36(45)43-14-11-38(47,12-15-43)23-44-24-41-33-32(37(44)46)22-49-34(33)28-10-16-48-21-28/h2-8,10,16-18,21-22,24,30-31,47H,9,11-15,19-20,23H2,1H3/t30-,31+/m1/s1
InChIKeyVBAFTOVZVGSBFD-JSOSNVBQSA-N
XLogP6.20
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.89
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 7-(furan-3-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(furan-3-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-(furan-3-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one (CID 138608605) is 7-(furan-3-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-(furan-3-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-(furan-3-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one is Cc1ccc(-c2ncc(CN3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(-c7ccoc7)scc6c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1.
What is the InChIKey of 7-(furan-3-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one?
The InChIKey is VBAFTOVZVGSBFD-JSOSNVBQSA-N. The full InChI is InChI=1S/C38H38N6O4S2/c1-25-7-8-27(17-39-25)35-40-18-29(50-35)19-42-13-9-30(31(20-42)26-5-3-2-4-6-26)36(45)43-14-11-38(47,12-15-43)23-44-24-41-33-32(37(44)46)22-49-34(33)28-10-16-48-21-28/h2-8,10,16-18,21-22,24,30-31,47H,9,11-15,19-20,23H2,1H3/t30-,31+/m1/s1.
What are the key properties of 7-(furan-3-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one?
7-(furan-3-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one has a molecular weight of 706.89 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-3-yl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 138608605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).