[4-(2-hydroxyethyl)piperazin-1-yl]-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanone

C27H29N5O3S — CID 71558752

About [4-(2-hydroxyethyl)piperazin-1-yl]-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanone

[4-(2-hydroxyethyl)piperazin-1-yl]-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanone (PubChem CID 71558752) has the molecular formula C27H29N5O3S and a molecular weight of 503.63 g/mol. Its IUPAC name is [4-(2-hydroxyethyl)piperazin-1-yl]-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanone.

Molecular Properties

• Compound Name: [4-(2-hydroxyethyl)piperazin-1-yl]-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanone
• PubChem CID: 71558752
• Molecular Formula: C27H29N5O3S
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.20
• IUPAC Name: [4-(2-hydroxyethyl)piperazin-1-yl]-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanone
• SMILES: O=C(c1ccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3s2)cc1)N1CCN(CCO)CC1
• InChI: InChI=1S/C27H29N5O3S/c33-15-14-31-10-12-32(13-11-31)27(35)21-8-6-20(7-9-21)24-16-22-25(28-18-29-26(22)36-24)30-23(17-34)19-4-2-1-3-5-19/h1-9,16,18,23,33-34H,10-15,17H2,(H,28,29,30)/t23-/m1/s1
• InChIKey: AWKFPJUIZIXSKT-HSZRJFAPSA-N
• XLogP: 3.25
• TPSA: 101.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyethyl)piperazin-1-yl]-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanone?

The IUPAC name of [4-(2-hydroxyethyl)piperazin-1-yl]-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanone (CID 71558752) is [4-(2-hydroxyethyl)piperazin-1-yl]-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanone.

What is the SMILES notation for [4-(2-hydroxyethyl)piperazin-1-yl]-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanone?

The canonical SMILES for [4-(2-hydroxyethyl)piperazin-1-yl]-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanone is O=C(c1ccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3s2)cc1)N1CCN(CCO)CC1.

What is the InChIKey of [4-(2-hydroxyethyl)piperazin-1-yl]-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanone?

The InChIKey is AWKFPJUIZIXSKT-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H29N5O3S/c33-15-14-31-10-12-32(13-11-31)27(35)21-8-6-20(7-9-21)24-16-22-25(28-18-29-26(22)36-24)30-23(17-34)19-4-2-1-3-5-19/h1-9,16,18,23,33-34H,10-15,17H2,(H,28,29,30)/t23-/m1/s1.

What are the key properties of [4-(2-hydroxyethyl)piperazin-1-yl]-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanone?

[4-(2-hydroxyethyl)piperazin-1-yl]-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanone has a molecular weight of 503.63 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-hydroxyethyl)piperazin-1-yl]-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanone is sourced from PubChem (CID 71558752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).