(2R)-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide;propan-2-ol

C28H36FN5O5S — CID 145319378

About (2R)-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide;propan-2-ol

(2R)-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide;propan-2-ol (PubChem CID 145319378) has the molecular formula C28H36FN5O5S and a molecular weight of 573.69 g/mol. Its IUPAC name is (2R)-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide;propan-2-ol.

Molecular Properties

• Compound Name: (2R)-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide;propan-2-ol
• PubChem CID: 145319378
• Molecular Formula: C28H36FN5O5S
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.24
• IUPAC Name: (2R)-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide;propan-2-ol
• SMILES: CC(C)O.COc1ccc(F)cc1CCn1c(=O)n([C@H](C)C(=O)NC(C)C)c(=O)c2c(C)c(-n3cccn3)sc21
• InChI: InChI=1S/C25H28FN5O4S.C3H8O/c1-14(2)28-21(32)16(4)31-22(33)20-15(3)23(30-11-6-10-27-30)36-24(20)29(25(31)34)12-9-17-13-18(26)7-8-19(17)35-5;1-3(2)4/h6-8,10-11,13-14,16H,9,12H2,1-5H3,(H,28,32);3-4H,1-2H3/t16-;/m1./s1
• InChIKey: NVNWDFXGGSAMGZ-PKLMIRHRSA-N
• XLogP: 3.58
• TPSA: 120.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide;propan-2-ol?

The IUPAC name of (2R)-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide;propan-2-ol (CID 145319378) is (2R)-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide;propan-2-ol.

What is the SMILES notation for (2R)-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide;propan-2-ol?

The canonical SMILES for (2R)-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide;propan-2-ol is CC(C)O.COc1ccc(F)cc1CCn1c(=O)n([C@H](C)C(=O)NC(C)C)c(=O)c2c(C)c(-n3cccn3)sc21.

What is the InChIKey of (2R)-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide;propan-2-ol?

The InChIKey is NVNWDFXGGSAMGZ-PKLMIRHRSA-N. The full InChI is InChI=1S/C25H28FN5O4S.C3H8O/c1-14(2)28-21(32)16(4)31-22(33)20-15(3)23(30-11-6-10-27-30)36-24(20)29(25(31)34)12-9-17-13-18(26)7-8-19(17)35-5;1-3(2)4/h6-8,10-11,13-14,16H,9,12H2,1-5H3,(H,28,32);3-4H,1-2H3/t16-;/m1./s1.

What are the key properties of (2R)-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide;propan-2-ol?

(2R)-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide;propan-2-ol has a molecular weight of 573.69 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide;propan-2-ol is sourced from PubChem (CID 145319378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).