2-[4-[4-[[4-[2-[cyclopropylmethyl(methyl)amino]-4-(3-methoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-fluorophenoxy]piperidin-1-yl]ethanethiol

C32H37FN6O2S2 — CID 88911150

About 2-[4-[4-[[4-[2-[cyclopropylmethyl(methyl)amino]-4-(3-methoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-fluorophenoxy]piperidin-1-yl]ethanethiol

2-[4-[4-[[4-[2-[cyclopropylmethyl(methyl)amino]-4-(3-methoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-fluorophenoxy]piperidin-1-yl]ethanethiol (PubChem CID 88911150) has the molecular formula C32H37FN6O2S2 and a molecular weight of 620.82 g/mol. Its IUPAC name is 2-[4-[4-[[4-[2-[cyclopropylmethyl(methyl)amino]-4-(3-methoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-fluorophenoxy]piperidin-1-yl]ethanethiol.

Molecular Properties

• Compound Name: 2-[4-[4-[[4-[2-[cyclopropylmethyl(methyl)amino]-4-(3-methoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-fluorophenoxy]piperidin-1-yl]ethanethiol
• PubChem CID: 88911150
• Molecular Formula: C32H37FN6O2S2
• Molecular Weight: 620.82 g/mol
• Exact Mass: 620.24
• IUPAC Name: 2-[4-[4-[[4-[2-[cyclopropylmethyl(methyl)amino]-4-(3-methoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-fluorophenoxy]piperidin-1-yl]ethanethiol
• SMILES: COc1cccc(-c2nc(N(C)CC3CC3)sc2-c2ccnc(Nc3ccc(OC4CCN(CCS)CC4)c(F)c3)n2)c1
• InChI: InChI=1S/C32H37FN6O2S2/c1-38(20-21-6-7-21)32-37-29(22-4-3-5-25(18-22)40-2)30(43-32)27-10-13-34-31(36-27)35-23-8-9-28(26(33)19-23)41-24-11-14-39(15-12-24)16-17-42/h3-5,8-10,13,18-19,21,24,42H,6-7,11-12,14-17,20H2,1-2H3,(H,34,35,36)
• InChIKey: TVFBBRUKZPDDIM-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 75.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.82
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-[2-[cyclopropylmethyl(methyl)amino]-4-(3-methoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-fluorophenoxy]piperidin-1-yl]ethanethiol?

The IUPAC name of 2-[4-[4-[[4-[2-[cyclopropylmethyl(methyl)amino]-4-(3-methoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-fluorophenoxy]piperidin-1-yl]ethanethiol (CID 88911150) is 2-[4-[4-[[4-[2-[cyclopropylmethyl(methyl)amino]-4-(3-methoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-fluorophenoxy]piperidin-1-yl]ethanethiol.

What is the SMILES notation for 2-[4-[4-[[4-[2-[cyclopropylmethyl(methyl)amino]-4-(3-methoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-fluorophenoxy]piperidin-1-yl]ethanethiol?

The canonical SMILES for 2-[4-[4-[[4-[2-[cyclopropylmethyl(methyl)amino]-4-(3-methoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-fluorophenoxy]piperidin-1-yl]ethanethiol is COc1cccc(-c2nc(N(C)CC3CC3)sc2-c2ccnc(Nc3ccc(OC4CCN(CCS)CC4)c(F)c3)n2)c1.

What is the InChIKey of 2-[4-[4-[[4-[2-[cyclopropylmethyl(methyl)amino]-4-(3-methoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-fluorophenoxy]piperidin-1-yl]ethanethiol?

The InChIKey is TVFBBRUKZPDDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN6O2S2/c1-38(20-21-6-7-21)32-37-29(22-4-3-5-25(18-22)40-2)30(43-32)27-10-13-34-31(36-27)35-23-8-9-28(26(33)19-23)41-24-11-14-39(15-12-24)16-17-42/h3-5,8-10,13,18-19,21,24,42H,6-7,11-12,14-17,20H2,1-2H3,(H,34,35,36).

What are the key properties of 2-[4-[4-[[4-[2-[cyclopropylmethyl(methyl)amino]-4-(3-methoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-fluorophenoxy]piperidin-1-yl]ethanethiol?

2-[4-[4-[[4-[2-[cyclopropylmethyl(methyl)amino]-4-(3-methoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-fluorophenoxy]piperidin-1-yl]ethanethiol has a molecular weight of 620.82 g/mol, XLogP of 6.78, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[4-[2-[cyclopropylmethyl(methyl)amino]-4-(3-methoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-fluorophenoxy]piperidin-1-yl]ethanethiol is sourced from PubChem (CID 88911150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).