2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(triazol-1-ylmethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]propan-2-ol

C23H29N9OS — CID 170982473

About 2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(triazol-1-ylmethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]propan-2-ol

2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(triazol-1-ylmethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]propan-2-ol (PubChem CID 170982473) has the molecular formula C23H29N9OS and a molecular weight of 479.61 g/mol. Its IUPAC name is 2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(triazol-1-ylmethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(triazol-1-ylmethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]propan-2-ol
• PubChem CID: 170982473
• Molecular Formula: C23H29N9OS
• Molecular Weight: 479.61 g/mol
• Exact Mass: 479.22
• IUPAC Name: 2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(triazol-1-ylmethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]propan-2-ol
• SMILES: CC(C)(O)c1cc2nc(N3CCC(Cn4ccnn4)CC3)nc(Nc3cc(C4CC4)[nH]n3)c2s1
• InChI: InChI=1S/C23H29N9OS/c1-23(2,33)18-11-17-20(34-18)21(26-19-12-16(28-29-19)15-3-4-15)27-22(25-17)31-8-5-14(6-9-31)13-32-10-7-24-30-32/h7,10-12,14-15,33H,3-6,8-9,13H2,1-2H3,(H2,25,26,27,28,29)
• InChIKey: DNYCTUVENCAMHW-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 120.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.61
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(triazol-1-ylmethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]propan-2-ol?

The IUPAC name of 2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(triazol-1-ylmethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]propan-2-ol (CID 170982473) is 2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(triazol-1-ylmethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]propan-2-ol.

What is the SMILES notation for 2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(triazol-1-ylmethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]propan-2-ol?

The canonical SMILES for 2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(triazol-1-ylmethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]propan-2-ol is CC(C)(O)c1cc2nc(N3CCC(Cn4ccnn4)CC3)nc(Nc3cc(C4CC4)[nH]n3)c2s1.

What is the InChIKey of 2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(triazol-1-ylmethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]propan-2-ol?

The InChIKey is DNYCTUVENCAMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N9OS/c1-23(2,33)18-11-17-20(34-18)21(26-19-12-16(28-29-19)15-3-4-15)27-22(25-17)31-8-5-14(6-9-31)13-32-10-7-24-30-32/h7,10-12,14-15,33H,3-6,8-9,13H2,1-2H3,(H2,25,26,27,28,29).

What are the key properties of 2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(triazol-1-ylmethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]propan-2-ol?

2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(triazol-1-ylmethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]propan-2-ol has a molecular weight of 479.61 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(triazol-1-ylmethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]propan-2-ol is sourced from PubChem (CID 170982473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).