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

C29H36N6O5S — CID 145319356

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

3-hydroxypropanenitrile;2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide (PubChem CID 145319356) has the molecular formula C29H36N6O5S and a molecular weight of 580.71 g/mol. Its IUPAC name is 3-hydroxypropanenitrile;2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 3-hydroxypropanenitrile;2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
• PubChem CID: 145319356
• Molecular Formula: C29H36N6O5S
• Molecular Weight: 580.71 g/mol
• Exact Mass: 580.25
• IUPAC Name: 3-hydroxypropanenitrile;2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
• SMILES: COc1ccccc1CCn1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)c2c(C)c(-n3cccn3)sc21.N#CCCO
• InChI: InChI=1S/C26H31N5O4S.C3H5NO/c1-16(2)28-24(33)26(4,5)31-21(32)20-17(3)22(30-14-9-13-27-30)36-23(20)29(25(31)34)15-12-18-10-7-8-11-19(18)35-6;4-2-1-3-5/h7-11,13-14,16H,12,15H2,1-6H3,(H,28,33);5H,1,3H2
• InChIKey: DTXZVVHRUVRHAB-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 144.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.71
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 3-hydroxypropanenitrile;2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide (CID 145319356) is 3-hydroxypropanenitrile;2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide.

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

The canonical SMILES for 3-hydroxypropanenitrile;2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide is COc1ccccc1CCn1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)c2c(C)c(-n3cccn3)sc21.N#CCCO.

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

The InChIKey is DTXZVVHRUVRHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4S.C3H5NO/c1-16(2)28-24(33)26(4,5)31-21(32)20-17(3)22(30-14-9-13-27-30)36-23(20)29(25(31)34)15-12-18-10-7-8-11-19(18)35-6;4-2-1-3-5/h7-11,13-14,16H,12,15H2,1-6H3,(H,28,33);5H,1,3H2.

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

3-hydroxypropanenitrile;2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide has a molecular weight of 580.71 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxypropanenitrile;2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 145319356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).