1-[4-[[4-[[(3E,5Z)-2-propan-2-ylsulfonylhepta-1,3,5-trien-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol

C27H33N5O3S2 — CID 138721367

About 1-[4-[[4-[[(3E,5Z)-2-propan-2-ylsulfonylhepta-1,3,5-trien-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol

1-[4-[[4-[[(3E,5Z)-2-propan-2-ylsulfonylhepta-1,3,5-trien-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol (PubChem CID 138721367) has the molecular formula C27H33N5O3S2 and a molecular weight of 539.73 g/mol. Its IUPAC name is 1-[4-[[4-[[(3E,5Z)-2-propan-2-ylsulfonylhepta-1,3,5-trien-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[4-[[4-[[(3E,5Z)-2-propan-2-ylsulfonylhepta-1,3,5-trien-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
• PubChem CID: 138721367
• Molecular Formula: C27H33N5O3S2
• Molecular Weight: 539.73 g/mol
• Exact Mass: 539.20
• IUPAC Name: 1-[4-[[4-[[(3E,5Z)-2-propan-2-ylsulfonylhepta-1,3,5-trien-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
• SMILES: C=C(/C(=C\C=C/C)Nc1nc(Nc2ccc(N3CCC(O)CC3)cc2)nc2ccsc12)S(=O)(=O)C(C)C
• InChI: InChI=1S/C27H33N5O3S2/c1-5-6-7-23(19(4)37(34,35)18(2)3)29-26-25-24(14-17-36-25)30-27(31-26)28-20-8-10-21(11-9-20)32-15-12-22(33)13-16-32/h5-11,14,17-18,22,33H,4,12-13,15-16H2,1-3H3,(H2,28,29,30,31)/b6-5-,23-7+
• InChIKey: OXZHKDJOKGNOMW-ODWQCUNNSA-N
• XLogP: 5.60
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.73
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[[(3E,5Z)-2-propan-2-ylsulfonylhepta-1,3,5-trien-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol?

The IUPAC name of 1-[4-[[4-[[(3E,5Z)-2-propan-2-ylsulfonylhepta-1,3,5-trien-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol (CID 138721367) is 1-[4-[[4-[[(3E,5Z)-2-propan-2-ylsulfonylhepta-1,3,5-trien-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol.

What is the SMILES notation for 1-[4-[[4-[[(3E,5Z)-2-propan-2-ylsulfonylhepta-1,3,5-trien-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol?

The canonical SMILES for 1-[4-[[4-[[(3E,5Z)-2-propan-2-ylsulfonylhepta-1,3,5-trien-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol is C=C(/C(=C\C=C/C)Nc1nc(Nc2ccc(N3CCC(O)CC3)cc2)nc2ccsc12)S(=O)(=O)C(C)C.

What is the InChIKey of 1-[4-[[4-[[(3E,5Z)-2-propan-2-ylsulfonylhepta-1,3,5-trien-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol?

The InChIKey is OXZHKDJOKGNOMW-ODWQCUNNSA-N. The full InChI is InChI=1S/C27H33N5O3S2/c1-5-6-7-23(19(4)37(34,35)18(2)3)29-26-25-24(14-17-36-25)30-27(31-26)28-20-8-10-21(11-9-20)32-15-12-22(33)13-16-32/h5-11,14,17-18,22,33H,4,12-13,15-16H2,1-3H3,(H2,28,29,30,31)/b6-5-,23-7+.

What are the key properties of 1-[4-[[4-[[(3E,5Z)-2-propan-2-ylsulfonylhepta-1,3,5-trien-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol?

1-[4-[[4-[[(3E,5Z)-2-propan-2-ylsulfonylhepta-1,3,5-trien-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol has a molecular weight of 539.73 g/mol, XLogP of 5.60, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[[(3E,5Z)-2-propan-2-ylsulfonylhepta-1,3,5-trien-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol is sourced from PubChem (CID 138721367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).