[2-[5-[4-[[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 175547487

About [2-[5-[4-[[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-[4-[[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 175547487) has the molecular formula C24H27ClN8O4S and a molecular weight of 559.05 g/mol. Its IUPAC name is [2-[5-[4-[[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-[4-[[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: 175547487
• Molecular Formula: C24H27ClN8O4S
• Molecular Weight: 559.05 g/mol
• Exact Mass: 558.16
• IUPAC Name: [2-[5-[4-[[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: Cn1ncc(-c2nccc(OC(N)=O)n2)c1OCCCCNc1cc(Cl)ncc1-c1nc(C(C)(C)O)cs1
• InChI: InChI=1S/C24H27ClN8O4S/c1-24(2,35)17-13-38-21(31-17)14-11-29-18(25)10-16(14)27-7-4-5-9-36-22-15(12-30-33(22)3)20-28-8-6-19(32-20)37-23(26)34/h6,8,10-13,35H,4-5,7,9H2,1-3H3,(H2,26,34)(H,27,29)
• InChIKey: NTSRUIMFIQIDHA-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 163.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.05
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[5-[4-[[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-[4-[[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 175547487) is [2-[5-[4-[[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-[4-[[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-[4-[[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 Cn1ncc(-c2nccc(OC(N)=O)n2)c1OCCCCNc1cc(Cl)ncc1-c1nc(C(C)(C)O)cs1.

What is the InChIKey of [2-[5-[4-[[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 NTSRUIMFIQIDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN8O4S/c1-24(2,35)17-13-38-21(31-17)14-11-29-18(25)10-16(14)27-7-4-5-9-36-22-15(12-30-33(22)3)20-28-8-6-19(32-20)37-23(26)34/h6,8,10-13,35H,4-5,7,9H2,1-3H3,(H2,26,34)(H,27,29).

What are the key properties of [2-[5-[4-[[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-[4-[[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 4.01, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-[4-[[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 175547487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).