[4-[6-[[4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-cyclohexylmethanone

C33H39FN8OS — CID 172570530

About [4-[6-[[4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-cyclohexylmethanone

[4-[6-[[4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-cyclohexylmethanone (PubChem CID 172570530) has the molecular formula C33H39FN8OS and a molecular weight of 614.80 g/mol. Its IUPAC name is [4-[6-[[4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-cyclohexylmethanone.

Molecular Properties

• Compound Name: [4-[6-[[4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-cyclohexylmethanone
• PubChem CID: 172570530
• Molecular Formula: C33H39FN8OS
• Molecular Weight: 614.80 g/mol
• Exact Mass: 614.30
• IUPAC Name: [4-[6-[[4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-cyclohexylmethanone
• SMILES: CC(C)(C)c1nc(-c2cccc(N)c2F)c(-c2ccnc(Nc3ccc(N4CCN(C(=O)C5CCCCC5)CC4)cn3)n2)s1
• InChI: InChI=1S/C33H39FN8OS/c1-33(2,3)31-40-28(23-10-7-11-24(35)27(23)34)29(44-31)25-14-15-36-32(38-25)39-26-13-12-22(20-37-26)41-16-18-42(19-17-41)30(43)21-8-5-4-6-9-21/h7,10-15,20-21H,4-6,8-9,16-19,35H2,1-3H3,(H,36,37,38,39)
• InChIKey: LXKHVSRUQDVJMU-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 113.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.80
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[6-[[4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-cyclohexylmethanone?

The IUPAC name of [4-[6-[[4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-cyclohexylmethanone (CID 172570530) is [4-[6-[[4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-cyclohexylmethanone.

What is the SMILES notation for [4-[6-[[4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-cyclohexylmethanone?

The canonical SMILES for [4-[6-[[4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-cyclohexylmethanone is CC(C)(C)c1nc(-c2cccc(N)c2F)c(-c2ccnc(Nc3ccc(N4CCN(C(=O)C5CCCCC5)CC4)cn3)n2)s1.

What is the InChIKey of [4-[6-[[4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-cyclohexylmethanone?

The InChIKey is LXKHVSRUQDVJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN8OS/c1-33(2,3)31-40-28(23-10-7-11-24(35)27(23)34)29(44-31)25-14-15-36-32(38-25)39-26-13-12-22(20-37-26)41-16-18-42(19-17-41)30(43)21-8-5-4-6-9-21/h7,10-15,20-21H,4-6,8-9,16-19,35H2,1-3H3,(H,36,37,38,39).

What are the key properties of [4-[6-[[4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-cyclohexylmethanone?

[4-[6-[[4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-cyclohexylmethanone has a molecular weight of 614.80 g/mol, XLogP of 6.65, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-[[4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-cyclohexylmethanone is sourced from PubChem (CID 172570530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).