2-[2-[4-[4-[4-(4-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]oxybutan-2-ylamino]-6-chloro-3-pyridinyl]-1,3-thiazol-4-yl]propan-2-ol

C23H27ClN8O2S — CID 175547495

About 2-[2-[4-[4-[4-(4-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]oxybutan-2-ylamino]-6-chloro-3-pyridinyl]-1,3-thiazol-4-yl]propan-2-ol

2-[2-[4-[4-[4-(4-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]oxybutan-2-ylamino]-6-chloro-3-pyridinyl]-1,3-thiazol-4-yl]propan-2-ol (PubChem CID 175547495) has the molecular formula C23H27ClN8O2S and a molecular weight of 515.04 g/mol. Its IUPAC name is 2-[2-[4-[4-[4-(4-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]oxybutan-2-ylamino]-6-chloro-3-pyridinyl]-1,3-thiazol-4-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[2-[4-[4-[4-(4-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]oxybutan-2-ylamino]-6-chloro-3-pyridinyl]-1,3-thiazol-4-yl]propan-2-ol
• PubChem CID: 175547495
• Molecular Formula: C23H27ClN8O2S
• Molecular Weight: 515.04 g/mol
• Exact Mass: 514.17
• IUPAC Name: 2-[2-[4-[4-[4-(4-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]oxybutan-2-ylamino]-6-chloro-3-pyridinyl]-1,3-thiazol-4-yl]propan-2-ol
• SMILES: CC(CCOc1c(-c2nccc(N)n2)cnn1C)Nc1cc(Cl)ncc1-c1nc(C(C)(C)O)cs1
• InChI: InChI=1S/C23H27ClN8O2S/c1-13(6-8-34-22-15(11-28-32(22)4)20-26-7-5-19(25)31-20)29-16-9-18(24)27-10-14(16)21-30-17(12-35-21)23(2,3)33/h5,7,9-13,33H,6,8H2,1-4H3,(H,27,29)(H2,25,26,31)
• InChIKey: QLEJBUWPIPHQGU-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 136.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.04
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-[4-(4-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]oxybutan-2-ylamino]-6-chloro-3-pyridinyl]-1,3-thiazol-4-yl]propan-2-ol?

The IUPAC name of 2-[2-[4-[4-[4-(4-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]oxybutan-2-ylamino]-6-chloro-3-pyridinyl]-1,3-thiazol-4-yl]propan-2-ol (CID 175547495) is 2-[2-[4-[4-[4-(4-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]oxybutan-2-ylamino]-6-chloro-3-pyridinyl]-1,3-thiazol-4-yl]propan-2-ol.

What is the SMILES notation for 2-[2-[4-[4-[4-(4-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]oxybutan-2-ylamino]-6-chloro-3-pyridinyl]-1,3-thiazol-4-yl]propan-2-ol?

The canonical SMILES for 2-[2-[4-[4-[4-(4-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]oxybutan-2-ylamino]-6-chloro-3-pyridinyl]-1,3-thiazol-4-yl]propan-2-ol is CC(CCOc1c(-c2nccc(N)n2)cnn1C)Nc1cc(Cl)ncc1-c1nc(C(C)(C)O)cs1.

What is the InChIKey of 2-[2-[4-[4-[4-(4-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]oxybutan-2-ylamino]-6-chloro-3-pyridinyl]-1,3-thiazol-4-yl]propan-2-ol?

The InChIKey is QLEJBUWPIPHQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN8O2S/c1-13(6-8-34-22-15(11-28-32(22)4)20-26-7-5-19(25)31-20)29-16-9-18(24)27-10-14(16)21-30-17(12-35-21)23(2,3)33/h5,7,9-13,33H,6,8H2,1-4H3,(H,27,29)(H2,25,26,31).

What are the key properties of 2-[2-[4-[4-[4-(4-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]oxybutan-2-ylamino]-6-chloro-3-pyridinyl]-1,3-thiazol-4-yl]propan-2-ol?

2-[2-[4-[4-[4-(4-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]oxybutan-2-ylamino]-6-chloro-3-pyridinyl]-1,3-thiazol-4-yl]propan-2-ol has a molecular weight of 515.04 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[4-[4-(4-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]oxybutan-2-ylamino]-6-chloro-3-pyridinyl]-1,3-thiazol-4-yl]propan-2-ol is sourced from PubChem (CID 175547495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).