(2S)-2-hydroxy-1-[4-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one

C25H29N7O3S — CID 69093503

About (2S)-2-hydroxy-1-[4-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one

(2S)-2-hydroxy-1-[4-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 69093503) has the molecular formula C25H29N7O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is (2S)-2-hydroxy-1-[4-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-hydroxy-1-[4-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one
• PubChem CID: 69093503
• Molecular Formula: C25H29N7O3S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.21
• IUPAC Name: (2S)-2-hydroxy-1-[4-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one
• SMILES: C[C@H](O)C(=O)N1CCN(Cc2cc3nc(N4CCOC(c5cccc6[nH]ncc56)C4)ncc3s2)CC1
• InChI: InChI=1S/C25H29N7O3S/c1-16(33)24(34)31-7-5-30(6-8-31)14-17-11-21-23(36-17)13-26-25(28-21)32-9-10-35-22(15-32)18-3-2-4-20-19(18)12-27-29-20/h2-4,11-13,16,22,33H,5-10,14-15H2,1H3,(H,27,29)/t16-,22?/m0/s1
• InChIKey: HRWZRPYFMIKGKM-CISYCMJJSA-N
• XLogP: 2.17
• TPSA: 110.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-1-[4-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one?

The IUPAC name of (2S)-2-hydroxy-1-[4-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one (CID 69093503) is (2S)-2-hydroxy-1-[4-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for (2S)-2-hydroxy-1-[4-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one?

The canonical SMILES for (2S)-2-hydroxy-1-[4-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one is C[C@H](O)C(=O)N1CCN(Cc2cc3nc(N4CCOC(c5cccc6[nH]ncc56)C4)ncc3s2)CC1.

What is the InChIKey of (2S)-2-hydroxy-1-[4-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one?

The InChIKey is HRWZRPYFMIKGKM-CISYCMJJSA-N. The full InChI is InChI=1S/C25H29N7O3S/c1-16(33)24(34)31-7-5-30(6-8-31)14-17-11-21-23(36-17)13-26-25(28-21)32-9-10-35-22(15-32)18-3-2-4-20-19(18)12-27-29-20/h2-4,11-13,16,22,33H,5-10,14-15H2,1H3,(H,27,29)/t16-,22?/m0/s1.

What are the key properties of (2S)-2-hydroxy-1-[4-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one?

(2S)-2-hydroxy-1-[4-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 507.62 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-hydroxy-1-[4-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 69093503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).