[2-[5-[3-[[2-chloro-5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]butoxy]-1-methylpyrazol-4-yl]pyrimidin-4-yl] carbamate

C24H27ClN8O4S — CID 175547488

About [2-[5-[3-[[2-chloro-5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]butoxy]-1-methylpyrazol-4-yl]pyrimidin-4-yl] carbamate

[2-[5-[3-[[2-chloro-5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]butoxy]-1-methylpyrazol-4-yl]pyrimidin-4-yl] carbamate (PubChem CID 175547488) has the molecular formula C24H27ClN8O4S and a molecular weight of 559.05 g/mol. Its IUPAC name is [2-[5-[3-[[2-chloro-5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]butoxy]-1-methylpyrazol-4-yl]pyrimidin-4-yl] carbamate.

Molecular Properties

• Compound Name: [2-[5-[3-[[2-chloro-5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]butoxy]-1-methylpyrazol-4-yl]pyrimidin-4-yl] carbamate
• PubChem CID: 175547488
• Molecular Formula: C24H27ClN8O4S
• Molecular Weight: 559.05 g/mol
• Exact Mass: 558.16
• IUPAC Name: [2-[5-[3-[[2-chloro-5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]butoxy]-1-methylpyrazol-4-yl]pyrimidin-4-yl] carbamate
• SMILES: CC(CCOc1c(-c2nccc(OC(N)=O)n2)cnn1C)Nc1cc(Cl)ncc1-c1nc(C(C)(C)O)cs1
• InChI: InChI=1S/C24H27ClN8O4S/c1-13(30-16-9-18(25)28-10-14(16)21-31-17(12-38-21)24(2,3)35)6-8-36-22-15(11-29-33(22)4)20-27-7-5-19(32-20)37-23(26)34/h5,7,9-13,35H,6,8H2,1-4H3,(H2,26,34)(H,28,30)
• InChIKey: KVTFXTVYOCRSOH-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 163.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.05
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[5-[3-[[2-chloro-5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]butoxy]-1-methylpyrazol-4-yl]pyrimidin-4-yl] carbamate?

The IUPAC name of [2-[5-[3-[[2-chloro-5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]butoxy]-1-methylpyrazol-4-yl]pyrimidin-4-yl] carbamate (CID 175547488) is [2-[5-[3-[[2-chloro-5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]butoxy]-1-methylpyrazol-4-yl]pyrimidin-4-yl] carbamate.

What is the SMILES notation for [2-[5-[3-[[2-chloro-5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]butoxy]-1-methylpyrazol-4-yl]pyrimidin-4-yl] carbamate?

The canonical SMILES for [2-[5-[3-[[2-chloro-5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]butoxy]-1-methylpyrazol-4-yl]pyrimidin-4-yl] carbamate is CC(CCOc1c(-c2nccc(OC(N)=O)n2)cnn1C)Nc1cc(Cl)ncc1-c1nc(C(C)(C)O)cs1.

What is the InChIKey of [2-[5-[3-[[2-chloro-5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]butoxy]-1-methylpyrazol-4-yl]pyrimidin-4-yl] carbamate?

The InChIKey is KVTFXTVYOCRSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN8O4S/c1-13(30-16-9-18(25)28-10-14(16)21-31-17(12-38-21)24(2,3)35)6-8-36-22-15(11-29-33(22)4)20-27-7-5-19(32-20)37-23(26)34/h5,7,9-13,35H,6,8H2,1-4H3,(H2,26,34)(H,28,30).

What are the key properties of [2-[5-[3-[[2-chloro-5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]butoxy]-1-methylpyrazol-4-yl]pyrimidin-4-yl] carbamate?

[2-[5-[3-[[2-chloro-5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]butoxy]-1-methylpyrazol-4-yl]pyrimidin-4-yl] carbamate has a molecular weight of 559.05 g/mol, XLogP of 4.00, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-[3-[[2-chloro-5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-4-pyridinyl]amino]butoxy]-1-methylpyrazol-4-yl]pyrimidin-4-yl] carbamate is sourced from PubChem (CID 175547488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).