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

C29H29N7O2S — CID 59592999

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

(4-methylpiperazin-1-yl)-[3-[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]phenyl]methanone (PubChem CID 59592999) has the molecular formula C29H29N7O2S and a molecular weight of 539.67 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[3-[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]phenyl]methanone.

Molecular Properties

• Compound Name: (4-methylpiperazin-1-yl)-[3-[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]phenyl]methanone
• PubChem CID: 59592999
• Molecular Formula: C29H29N7O2S
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.21
• IUPAC Name: (4-methylpiperazin-1-yl)-[3-[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]phenyl]methanone
• SMILES: CN1CCN(C(=O)c2cccc(-c3cc4c(N5CCOCC5)nc(-c5cnc6[nH]ccc6c5)nc4s3)c2)CC1
• InChI: InChI=1S/C29H29N7O2S/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/h2-6,15-18H,7-14H2,1H3,(H,30,31)
• InChIKey: HOWCYUAEDIVXNE-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 90.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.67
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (4-methylpiperazin-1-yl)-[3-[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]phenyl]methanone (CID 59592999) is (4-methylpiperazin-1-yl)-[3-[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]phenyl]methanone.

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

The canonical SMILES for (4-methylpiperazin-1-yl)-[3-[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]phenyl]methanone is CN1CCN(C(=O)c2cccc(-c3cc4c(N5CCOCC5)nc(-c5cnc6[nH]ccc6c5)nc4s3)c2)CC1.

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

The InChIKey is HOWCYUAEDIVXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O2S/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/h2-6,15-18H,7-14H2,1H3,(H,30,31).

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

(4-methylpiperazin-1-yl)-[3-[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]phenyl]methanone has a molecular weight of 539.67 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylpiperazin-1-yl)-[3-[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]phenyl]methanone is sourced from PubChem (CID 59592999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).