2-[1-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol

C29H39N5O5S2 — CID 159931229

About 2-[1-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol

2-[1-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol (PubChem CID 159931229) has the molecular formula C29H39N5O5S2 and a molecular weight of 601.80 g/mol. Its IUPAC name is 2-[1-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[1-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol
• PubChem CID: 159931229
• Molecular Formula: C29H39N5O5S2
• Molecular Weight: 601.80 g/mol
• Exact Mass: 601.24
• IUPAC Name: 2-[1-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol
• SMILES: COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)csc23)cc1CS(=O)(=O)C1CC1
• InChI: InChI=1S/C29H39N5O5S2/c1-29(2,35)22-6-8-33(9-7-22)16-21-17-40-26-24(31-28(32-25(21)26)34-10-12-39-13-11-34)19-14-20(27(38-3)30-15-19)18-41(36,37)23-4-5-23/h14-15,17,22-23,35H,4-13,16,18H2,1-3H3
• InChIKey: CQSBOIWKGXPFGP-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 117.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.80
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol?

The IUPAC name of 2-[1-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol (CID 159931229) is 2-[1-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol.

What is the SMILES notation for 2-[1-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol?

The canonical SMILES for 2-[1-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol is COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)csc23)cc1CS(=O)(=O)C1CC1.

What is the InChIKey of 2-[1-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol?

The InChIKey is CQSBOIWKGXPFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O5S2/c1-29(2,35)22-6-8-33(9-7-22)16-21-17-40-26-24(31-28(32-25(21)26)34-10-12-39-13-11-34)19-14-20(27(38-3)30-15-19)18-41(36,37)23-4-5-23/h14-15,17,22-23,35H,4-13,16,18H2,1-3H3.

What are the key properties of 2-[1-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol?

2-[1-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol has a molecular weight of 601.80 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol is sourced from PubChem (CID 159931229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).