7-methyl-6-[4-[3-[6-[4-oxo-6-(2-phenylmorpholine-4-carbonyl)-3H-thieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]phenyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one

C45H37N9O5S2 — CID 142506838

About 7-methyl-6-[4-[3-[6-[4-oxo-6-(2-phenylmorpholine-4-carbonyl)-3H-thieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]phenyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one

7-methyl-6-[4-[3-[6-[4-oxo-6-(2-phenylmorpholine-4-carbonyl)-3H-thieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]phenyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 142506838) has the molecular formula C45H37N9O5S2 and a molecular weight of 847.98 g/mol. Its IUPAC name is 7-methyl-6-[4-[3-[6-[4-oxo-6-(2-phenylmorpholine-4-carbonyl)-3H-thieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]phenyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-methyl-6-[4-[3-[6-[4-oxo-6-(2-phenylmorpholine-4-carbonyl)-3H-thieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]phenyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
• PubChem CID: 142506838
• Molecular Formula: C45H37N9O5S2
• Molecular Weight: 847.98 g/mol
• Exact Mass: 847.24
• IUPAC Name: 7-methyl-6-[4-[3-[6-[4-oxo-6-(2-phenylmorpholine-4-carbonyl)-3H-thieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]phenyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
• SMILES: Cc1c(C(=O)N2CCN(c3cccc(-c4ccc(-c5nc6cc(C(=O)N7CCOC(c8ccccc8)C7)sc6c(=O)[nH]5)nc4)c3)CC2)sc2c(=O)[nH]c(-c3ccccn3)nc12
• InChI: InChI=1S/C45H37N9O5S2/c1-26-36-39(43(56)51-41(49-36)31-12-5-6-15-46-31)61-37(26)45(58)53-18-16-52(17-19-53)30-11-7-10-28(22-30)29-13-14-32(47-24-29)40-48-33-23-35(60-38(33)42(55)50-40)44(57)54-20-21-59-34(25-54)27-8-3-2-4-9-27/h2-15,22-24,34H,16-21,25H2,1H3,(H,48,50,55)(H,49,51,56)
• InChIKey: NKRXUDFPZAPMTL-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 170.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.98
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-[4-[3-[6-[4-oxo-6-(2-phenylmorpholine-4-carbonyl)-3H-thieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]phenyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?

The IUPAC name of 7-methyl-6-[4-[3-[6-[4-oxo-6-(2-phenylmorpholine-4-carbonyl)-3H-thieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]phenyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (CID 142506838) is 7-methyl-6-[4-[3-[6-[4-oxo-6-(2-phenylmorpholine-4-carbonyl)-3H-thieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]phenyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.

What is the SMILES notation for 7-methyl-6-[4-[3-[6-[4-oxo-6-(2-phenylmorpholine-4-carbonyl)-3H-thieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]phenyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?

The canonical SMILES for 7-methyl-6-[4-[3-[6-[4-oxo-6-(2-phenylmorpholine-4-carbonyl)-3H-thieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]phenyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is Cc1c(C(=O)N2CCN(c3cccc(-c4ccc(-c5nc6cc(C(=O)N7CCOC(c8ccccc8)C7)sc6c(=O)[nH]5)nc4)c3)CC2)sc2c(=O)[nH]c(-c3ccccn3)nc12.

What is the InChIKey of 7-methyl-6-[4-[3-[6-[4-oxo-6-(2-phenylmorpholine-4-carbonyl)-3H-thieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]phenyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?

The InChIKey is NKRXUDFPZAPMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37N9O5S2/c1-26-36-39(43(56)51-41(49-36)31-12-5-6-15-46-31)61-37(26)45(58)53-18-16-52(17-19-53)30-11-7-10-28(22-30)29-13-14-32(47-24-29)40-48-33-23-35(60-38(33)42(55)50-40)44(57)54-20-21-59-34(25-54)27-8-3-2-4-9-27/h2-15,22-24,34H,16-21,25H2,1H3,(H,48,50,55)(H,49,51,56).

What are the key properties of 7-methyl-6-[4-[3-[6-[4-oxo-6-(2-phenylmorpholine-4-carbonyl)-3H-thieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]phenyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?

7-methyl-6-[4-[3-[6-[4-oxo-6-(2-phenylmorpholine-4-carbonyl)-3H-thieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]phenyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 847.98 g/mol, XLogP of 6.56, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-6-[4-[3-[6-[4-oxo-6-(2-phenylmorpholine-4-carbonyl)-3H-thieno[3,2-d]pyrimidin-2-yl]-3-pyridinyl]phenyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 142506838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).