7-chloro-3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(pyrazin-2-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one

C29H31ClN6O3S — CID 138608269

About 7-chloro-3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(pyrazin-2-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one

7-chloro-3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(pyrazin-2-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one (PubChem CID 138608269) has the molecular formula C29H31ClN6O3S and a molecular weight of 579.13 g/mol. Its IUPAC name is 7-chloro-3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(pyrazin-2-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-chloro-3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(pyrazin-2-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one
• PubChem CID: 138608269
• Molecular Formula: C29H31ClN6O3S
• Molecular Weight: 579.13 g/mol
• Exact Mass: 578.19
• IUPAC Name: 7-chloro-3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(pyrazin-2-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one
• SMILES: O=C([C@@H]1CCN(Cc2cnccn2)C[C@H]1c1ccccc1)N1CCC(O)(Cn2cnc3c(Cl)scc3c2=O)CC1
• InChI: InChI=1S/C29H31ClN6O3S/c30-26-25-24(17-40-26)28(38)36(19-33-25)18-29(39)7-12-35(13-8-29)27(37)22-6-11-34(15-21-14-31-9-10-32-21)16-23(22)20-4-2-1-3-5-20/h1-5,9-10,14,17,19,22-23,39H,6-8,11-13,15-16,18H2/t22-,23+/m1/s1
• InChIKey: DKZBSUPPDMKZGH-PKTZIBPZSA-N
• XLogP: 3.56
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.13
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(pyrazin-2-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one?

The IUPAC name of 7-chloro-3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(pyrazin-2-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one (CID 138608269) is 7-chloro-3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(pyrazin-2-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 7-chloro-3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(pyrazin-2-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one?

The canonical SMILES for 7-chloro-3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(pyrazin-2-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one is O=C([C@@H]1CCN(Cc2cnccn2)C[C@H]1c1ccccc1)N1CCC(O)(Cn2cnc3c(Cl)scc3c2=O)CC1.

What is the InChIKey of 7-chloro-3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(pyrazin-2-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one?

The InChIKey is DKZBSUPPDMKZGH-PKTZIBPZSA-N. The full InChI is InChI=1S/C29H31ClN6O3S/c30-26-25-24(17-40-26)28(38)36(19-33-25)18-29(39)7-12-35(13-8-29)27(37)22-6-11-34(15-21-14-31-9-10-32-21)16-23(22)20-4-2-1-3-5-20/h1-5,9-10,14,17,19,22-23,39H,6-8,11-13,15-16,18H2/t22-,23+/m1/s1.

What are the key properties of 7-chloro-3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(pyrazin-2-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one?

7-chloro-3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(pyrazin-2-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one has a molecular weight of 579.13 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(pyrazin-2-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 138608269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).