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

C32H39N9O2S — CID 59829395

About [3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]-[4-(1-methylpiperidin-4-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-methylpiperidin-4-yl)piperazin-1-yl]methanone (PubChem CID 59829395) has the molecular formula C32H39N9O2S and a molecular weight of 613.79 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-methylpiperidin-4-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-methylpiperidin-4-yl)piperazin-1-yl]methanone
• PubChem CID: 59829395
• Molecular Formula: C32H39N9O2S
• Molecular Weight: 613.79 g/mol
• Exact Mass: 613.29
• IUPAC Name: [3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone
• SMILES: Cc1c(-c2cccc(C(=O)N3CCN(C4CCN(C)CC4)CC3)c2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
• InChI: InChI=1S/C32H39N9O2S/c1-21-26-28(30(40-14-16-43-17-15-40)37-29(36-26)24-19-34-32(33)35-20-24)44-27(21)22-4-3-5-23(18-22)31(42)41-12-10-39(11-13-41)25-6-8-38(2)9-7-25/h3-5,18-20,25H,6-17H2,1-2H3,(H2,33,34,35)
• InChIKey: HIJSDMYLWRSVHM-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 116.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.79
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-methylpiperidin-4-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-methylpiperidin-4-yl)piperazin-1-yl]methanone (CID 59829395) is [3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]-[4-(1-methylpiperidin-4-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-methylpiperidin-4-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-methylpiperidin-4-yl)piperazin-1-yl]methanone is Cc1c(-c2cccc(C(=O)N3CCN(C4CCN(C)CC4)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-methylpiperidin-4-yl)piperazin-1-yl]methanone?

The InChIKey is HIJSDMYLWRSVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N9O2S/c1-21-26-28(30(40-14-16-43-17-15-40)37-29(36-26)24-19-34-32(33)35-20-24)44-27(21)22-4-3-5-23(18-22)31(42)41-12-10-39(11-13-41)25-6-8-38(2)9-7-25/h3-5,18-20,25H,6-17H2,1-2H3,(H2,33,34,35).

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-methylpiperidin-4-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-methylpiperidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 613.79 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 11 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-methylpiperidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 59829395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).