N-[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C27H34F4N8O2S — CID 155688600

About N-[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

N-[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 155688600) has the molecular formula C27H34F4N8O2S and a molecular weight of 610.68 g/mol. Its IUPAC name is N-[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 155688600
• Molecular Formula: C27H34F4N8O2S
• Molecular Weight: 610.68 g/mol
• Exact Mass: 610.25
• IUPAC Name: N-[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
• SMILES: Cc1cc(CN2CCN(C)CC2)ccc1-n1cc(-c2nc(N[C@H]3CCN(S(C)(=O)=O)C[C@H]3F)ncc2C(F)(F)F)cn1
• InChI: InChI=1S/C27H34F4N8O2S/c1-18-12-19(15-37-10-8-36(2)9-11-37)4-5-24(18)39-16-20(13-33-39)25-21(27(29,30)31)14-32-26(35-25)34-23-6-7-38(17-22(23)28)42(3,40)41/h4-5,12-14,16,22-23H,6-11,15,17H2,1-3H3,(H,32,34,35)/t22-,23+/m1/s1
• InChIKey: VYZNEBDNEOODOS-PKTZIBPZSA-N
• XLogP: 3.19
• TPSA: 99.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.68
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

The IUPAC name of N-[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 155688600) is N-[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

What is the SMILES notation for N-[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

The canonical SMILES for N-[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1cc(CN2CCN(C)CC2)ccc1-n1cc(-c2nc(N[C@H]3CCN(S(C)(=O)=O)C[C@H]3F)ncc2C(F)(F)F)cn1.

What is the InChIKey of N-[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

The InChIKey is VYZNEBDNEOODOS-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H34F4N8O2S/c1-18-12-19(15-37-10-8-36(2)9-11-37)4-5-24(18)39-16-20(13-33-39)25-21(27(29,30)31)14-32-26(35-25)34-23-6-7-38(17-22(23)28)42(3,40)41/h4-5,12-14,16,22-23H,6-11,15,17H2,1-3H3,(H,32,34,35)/t22-,23+/m1/s1.

What are the key properties of N-[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

N-[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 610.68 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 155688600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).