[3-[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C30H31N7O2S — CID 24968941

About [3-[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

[3-[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 24968941) has the molecular formula C30H31N7O2S and a molecular weight of 553.69 g/mol. Its IUPAC name is [3-[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [3-[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 24968941
• Molecular Formula: C30H31N7O2S
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.23
• IUPAC Name: [3-[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
• SMILES: Cc1c(-c2cccc(C(=O)N3CCN(C)CC3)c2)sc2c(N3CCOCC3)nc(-c3cnc4[nH]ccc4c3)nc12
• InChI: InChI=1S/C30H31N7O2S/c1-19-24-26(40-25(19)20-4-3-5-22(16-20)30(38)37-10-8-35(2)9-11-37)29(36-12-14-39-15-13-36)34-28(33-24)23-17-21-6-7-31-27(21)32-18-23/h3-7,16-18H,8-15H2,1-2H3,(H,31,32)
• InChIKey: UEYJBPCMPKWSDB-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 90.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [3-[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 24968941) is [3-[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [3-[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [3-[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is Cc1c(-c2cccc(C(=O)N3CCN(C)CC3)c2)sc2c(N3CCOCC3)nc(-c3cnc4[nH]ccc4c3)nc12.

What is the InChIKey of [3-[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is UEYJBPCMPKWSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O2S/c1-19-24-26(40-25(19)20-4-3-5-22(16-20)30(38)37-10-8-35(2)9-11-37)29(36-12-14-39-15-13-36)34-28(33-24)23-17-21-6-7-31-27(21)32-18-23/h3-7,16-18H,8-15H2,1-2H3,(H,31,32).

What are the key properties of [3-[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?

[3-[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 553.69 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 24968941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).