2-methyl-2-[4-[[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propanamide

C27H34N8O2S — CID 59605479

About 2-methyl-2-[4-[[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propanamide

2-methyl-2-[4-[[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propanamide (PubChem CID 59605479) has the molecular formula C27H34N8O2S and a molecular weight of 534.69 g/mol. Its IUPAC name is 2-methyl-2-[4-[[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propanamide.

Molecular Properties

• Compound Name: 2-methyl-2-[4-[[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propanamide
• PubChem CID: 59605479
• Molecular Formula: C27H34N8O2S
• Molecular Weight: 534.69 g/mol
• Exact Mass: 534.25
• IUPAC Name: 2-methyl-2-[4-[[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propanamide
• SMILES: Cc1c(CN2CCN(C(C)(C)C(N)=O)CC2)sc2c(N3CCOCC3)nc(-c3ccnc4[nH]ccc34)nc12
• InChI: InChI=1S/C27H34N8O2S/c1-17-20(16-33-8-10-35(11-9-33)27(2,3)26(28)36)38-22-21(17)31-24(32-25(22)34-12-14-37-15-13-34)19-5-7-30-23-18(19)4-6-29-23/h4-7H,8-16H2,1-3H3,(H2,28,36)(H,29,30)
• InChIKey: UFGOOHZSFQGWPD-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 116.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.69
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propanamide?

The IUPAC name of 2-methyl-2-[4-[[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propanamide (CID 59605479) is 2-methyl-2-[4-[[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propanamide.

What is the SMILES notation for 2-methyl-2-[4-[[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propanamide?

The canonical SMILES for 2-methyl-2-[4-[[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propanamide is Cc1c(CN2CCN(C(C)(C)C(N)=O)CC2)sc2c(N3CCOCC3)nc(-c3ccnc4[nH]ccc34)nc12.

What is the InChIKey of 2-methyl-2-[4-[[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propanamide?

The InChIKey is UFGOOHZSFQGWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O2S/c1-17-20(16-33-8-10-35(11-9-33)27(2,3)26(28)36)38-22-21(17)31-24(32-25(22)34-12-14-37-15-13-34)19-5-7-30-23-18(19)4-6-29-23/h4-7H,8-16H2,1-3H3,(H2,28,36)(H,29,30).

What are the key properties of 2-methyl-2-[4-[[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propanamide?

2-methyl-2-[4-[[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propanamide has a molecular weight of 534.69 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-[[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 59605479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).