[3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone

C29H29N9O2S2 — CID 59829388

About [3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone

[3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 59829388) has the molecular formula C29H29N9O2S2 and a molecular weight of 599.75 g/mol. Its IUPAC name is [3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
• PubChem CID: 59829388
• Molecular Formula: C29H29N9O2S2
• Molecular Weight: 599.75 g/mol
• Exact Mass: 599.19
• IUPAC Name: [3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
• SMILES: Cc1c(-c2cccc(C(=O)N3CCN(c4nccs4)CC3)c2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
• InChI: InChI=1S/C29H29N9O2S2/c1-18-22-24(26(36-10-12-40-13-11-36)35-25(34-22)21-16-32-28(30)33-17-21)42-23(18)19-3-2-4-20(15-19)27(39)37-6-8-38(9-7-37)29-31-5-14-41-29/h2-5,14-17H,6-13H2,1H3,(H2,30,32,33)
• InChIKey: WAVVAEBAVMUFKV-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 126.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.75
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone?

The IUPAC name of [3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone (CID 59829388) is [3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone.

What is the SMILES notation for [3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone?

The canonical SMILES for [3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone is Cc1c(-c2cccc(C(=O)N3CCN(c4nccs4)CC3)c2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12.

What is the InChIKey of [3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone?

The InChIKey is WAVVAEBAVMUFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N9O2S2/c1-18-22-24(26(36-10-12-40-13-11-36)35-25(34-22)21-16-32-28(30)33-17-21)42-23(18)19-3-2-4-20(15-19)27(39)37-6-8-38(9-7-37)29-31-5-14-41-29/h2-5,14-17H,6-13H2,1H3,(H2,30,32,33).

What are the key properties of [3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone?

[3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 599.75 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 59829388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).