N-[3-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4-[4-(3-methoxyphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine

C31H36FN5O2S — CID 58377250

About N-[3-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4-[4-(3-methoxyphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine

N-[3-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4-[4-(3-methoxyphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine (PubChem CID 58377250) has the molecular formula C31H36FN5O2S and a molecular weight of 561.73 g/mol. Its IUPAC name is N-[3-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4-[4-(3-methoxyphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[3-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4-[4-(3-methoxyphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine
• PubChem CID: 58377250
• Molecular Formula: C31H36FN5O2S
• Molecular Weight: 561.73 g/mol
• Exact Mass: 561.26
• IUPAC Name: N-[3-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4-[4-(3-methoxyphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine
• SMILES: COc1cccc(-c2nc(C(C)C)sc2-c2ccnc(Nc3ccc(OC4CCN(C(C)C)CC4)c(F)c3)n2)c1
• InChI: InChI=1S/C31H36FN5O2S/c1-19(2)30-36-28(21-7-6-8-24(17-21)38-5)29(40-30)26-11-14-33-31(35-26)34-22-9-10-27(25(32)18-22)39-23-12-15-37(16-13-23)20(3)4/h6-11,14,17-20,23H,12-13,15-16H2,1-5H3,(H,33,34,35)
• InChIKey: UEVINRPQJBFVJO-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 72.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4-[4-(3-methoxyphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine?

The IUPAC name of N-[3-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4-[4-(3-methoxyphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine (CID 58377250) is N-[3-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4-[4-(3-methoxyphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine.

What is the SMILES notation for N-[3-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4-[4-(3-methoxyphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine?

The canonical SMILES for N-[3-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4-[4-(3-methoxyphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine is COc1cccc(-c2nc(C(C)C)sc2-c2ccnc(Nc3ccc(OC4CCN(C(C)C)CC4)c(F)c3)n2)c1.

What is the InChIKey of N-[3-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4-[4-(3-methoxyphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine?

The InChIKey is UEVINRPQJBFVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O2S/c1-19(2)30-36-28(21-7-6-8-24(17-21)38-5)29(40-30)26-11-14-33-31(35-26)34-22-9-10-27(25(32)18-22)39-23-12-15-37(16-13-23)20(3)4/h6-11,14,17-20,23H,12-13,15-16H2,1-5H3,(H,33,34,35).

What are the key properties of N-[3-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4-[4-(3-methoxyphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine?

N-[3-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4-[4-(3-methoxyphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine has a molecular weight of 561.73 g/mol, XLogP of 7.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-4-[4-(3-methoxyphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 58377250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).