(3R,4S)-4-(2,5-difluorophenyl)-1-[5-[(1S)-1-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-amine

C25H30F2N6OS — CID 66696111

About (3R,4S)-4-(2,5-difluorophenyl)-1-[5-[(1S)-1-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-amine

(3R,4S)-4-(2,5-difluorophenyl)-1-[5-[(1S)-1-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-amine (PubChem CID 66696111) has the molecular formula C25H30F2N6OS and a molecular weight of 500.62 g/mol. Its IUPAC name is (3R,4S)-4-(2,5-difluorophenyl)-1-[5-[(1S)-1-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-amine.

Molecular Properties

• Compound Name: (3R,4S)-4-(2,5-difluorophenyl)-1-[5-[(1S)-1-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-amine
• PubChem CID: 66696111
• Molecular Formula: C25H30F2N6OS
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.22
• IUPAC Name: (3R,4S)-4-(2,5-difluorophenyl)-1-[5-[(1S)-1-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-amine
• SMILES: Cc1csc(N2CCC([C@H](C)Oc3cnc(N4C[C@H](c5cc(F)ccc5F)[C@@H](N)C4)nc3)CC2)n1
• InChI: InChI=1S/C25H30F2N6OS/c1-15-14-35-25(31-15)32-7-5-17(6-8-32)16(2)34-19-10-29-24(30-11-19)33-12-21(23(28)13-33)20-9-18(26)3-4-22(20)27/h3-4,9-11,14,16-17,21,23H,5-8,12-13,28H2,1-2H3/t16-,21+,23-/m0/s1
• InChIKey: LEIVXWFVPLUGET-YTJPUZGESA-N
• XLogP: 4.13
• TPSA: 80.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2,5-difluorophenyl)-1-[5-[(1S)-1-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-amine?

The IUPAC name of (3R,4S)-4-(2,5-difluorophenyl)-1-[5-[(1S)-1-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-amine (CID 66696111) is (3R,4S)-4-(2,5-difluorophenyl)-1-[5-[(1S)-1-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-amine.

What is the SMILES notation for (3R,4S)-4-(2,5-difluorophenyl)-1-[5-[(1S)-1-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-amine?

The canonical SMILES for (3R,4S)-4-(2,5-difluorophenyl)-1-[5-[(1S)-1-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-amine is Cc1csc(N2CCC([C@H](C)Oc3cnc(N4C[C@H](c5cc(F)ccc5F)[C@@H](N)C4)nc3)CC2)n1.

What is the InChIKey of (3R,4S)-4-(2,5-difluorophenyl)-1-[5-[(1S)-1-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-amine?

The InChIKey is LEIVXWFVPLUGET-YTJPUZGESA-N. The full InChI is InChI=1S/C25H30F2N6OS/c1-15-14-35-25(31-15)32-7-5-17(6-8-32)16(2)34-19-10-29-24(30-11-19)33-12-21(23(28)13-33)20-9-18(26)3-4-22(20)27/h3-4,9-11,14,16-17,21,23H,5-8,12-13,28H2,1-2H3/t16-,21+,23-/m0/s1.

What are the key properties of (3R,4S)-4-(2,5-difluorophenyl)-1-[5-[(1S)-1-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-amine?

(3R,4S)-4-(2,5-difluorophenyl)-1-[5-[(1S)-1-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-amine has a molecular weight of 500.62 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-4-(2,5-difluorophenyl)-1-[5-[(1S)-1-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-amine is sourced from PubChem (CID 66696111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).