3-[4-[[4-[3-methyl-4-(3-methylsulfonylpropyl)pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one

C29H30N6O5S2 — CID 167634489

About 3-[4-[[4-[3-methyl-4-(3-methylsulfonylpropyl)pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one

3-[4-[[4-[3-methyl-4-(3-methylsulfonylpropyl)pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one (PubChem CID 167634489) has the molecular formula C29H30N6O5S2 and a molecular weight of 606.73 g/mol. Its IUPAC name is 3-[4-[[4-[3-methyl-4-(3-methylsulfonylpropyl)pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one.

Molecular Properties

• Compound Name: 3-[4-[[4-[3-methyl-4-(3-methylsulfonylpropyl)pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
• PubChem CID: 167634489
• Molecular Formula: C29H30N6O5S2
• Molecular Weight: 606.73 g/mol
• Exact Mass: 606.17
• IUPAC Name: 3-[4-[[4-[3-methyl-4-(3-methylsulfonylpropyl)pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
• SMILES: Cc1nn(-c2ccnc(Nc3ccc(-c4csc5c(=O)cc(N6CCOCC6)oc45)cc3)n2)cc1CCCS(C)(=O)=O
• InChI: InChI=1S/C29H30N6O5S2/c1-19-21(4-3-15-42(2,37)38)17-35(33-19)25-9-10-30-29(32-25)31-22-7-5-20(6-8-22)23-18-41-28-24(36)16-26(40-27(23)28)34-11-13-39-14-12-34/h5-10,16-18H,3-4,11-15H2,1-2H3,(H,30,31,32)
• InChIKey: VVZRBBQWUQJBGL-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 132.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.73
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[3-methyl-4-(3-methylsulfonylpropyl)pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?

The IUPAC name of 3-[4-[[4-[3-methyl-4-(3-methylsulfonylpropyl)pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one (CID 167634489) is 3-[4-[[4-[3-methyl-4-(3-methylsulfonylpropyl)pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one.

What is the SMILES notation for 3-[4-[[4-[3-methyl-4-(3-methylsulfonylpropyl)pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?

The canonical SMILES for 3-[4-[[4-[3-methyl-4-(3-methylsulfonylpropyl)pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one is Cc1nn(-c2ccnc(Nc3ccc(-c4csc5c(=O)cc(N6CCOCC6)oc45)cc3)n2)cc1CCCS(C)(=O)=O.

What is the InChIKey of 3-[4-[[4-[3-methyl-4-(3-methylsulfonylpropyl)pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?

The InChIKey is VVZRBBQWUQJBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O5S2/c1-19-21(4-3-15-42(2,37)38)17-35(33-19)25-9-10-30-29(32-25)31-22-7-5-20(6-8-22)23-18-41-28-24(36)16-26(40-27(23)28)34-11-13-39-14-12-34/h5-10,16-18H,3-4,11-15H2,1-2H3,(H,30,31,32).

What are the key properties of 3-[4-[[4-[3-methyl-4-(3-methylsulfonylpropyl)pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?

3-[4-[[4-[3-methyl-4-(3-methylsulfonylpropyl)pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one has a molecular weight of 606.73 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[3-methyl-4-(3-methylsulfonylpropyl)pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one is sourced from PubChem (CID 167634489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).