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

C29H31N7O2S — CID 70820148

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

[3-[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 70820148) has the molecular formula C29H31N7O2S and a molecular weight of 541.68 g/mol. Its IUPAC name is [3-[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [3-[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 70820148
• Molecular Formula: C29H31N7O2S
• Molecular Weight: 541.68 g/mol
• Exact Mass: 541.23
• IUPAC Name: [3-[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CN1CCN(C(=O)c2cccc(-c3cc4c(N5CCOCC5)nc(-c5cnc6c(c5)CCN6)nc4s3)c2)CC1
• InChI: InChI=1S/C29H31N7O2S/c1-34-7-9-36(10-8-34)29(37)21-4-2-3-19(15-21)24-17-23-27(35-11-13-38-14-12-35)32-26(33-28(23)39-24)22-16-20-5-6-30-25(20)31-18-22/h2-4,15-18H,5-14H2,1H3,(H,30,31)
• InChIKey: YALCVFJYKLARRC-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 86.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.68
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [3-[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 70820148) is [3-[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

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

The canonical SMILES for [3-[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cccc(-c3cc4c(N5CCOCC5)nc(-c5cnc6c(c5)CCN6)nc4s3)c2)CC1.

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

The InChIKey is YALCVFJYKLARRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O2S/c1-34-7-9-36(10-8-34)29(37)21-4-2-3-19(15-21)24-17-23-27(35-11-13-38-14-12-35)32-26(33-28(23)39-24)22-16-20-5-6-30-25(20)31-18-22/h2-4,15-18H,5-14H2,1H3,(H,30,31).

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

[3-[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 541.68 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 70820148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).