N-[3-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]-4-methyl-2,3-dihydropyridin-6-yl]cyclopropanesulfonamide

C22H28FN7O3S2 — CID 176963955

About N-[3-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]-4-methyl-2,3-dihydropyridin-6-yl]cyclopropanesulfonamide

N-[3-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]-4-methyl-2,3-dihydropyridin-6-yl]cyclopropanesulfonamide (PubChem CID 176963955) has the molecular formula C22H28FN7O3S2 and a molecular weight of 521.64 g/mol. Its IUPAC name is N-[3-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]-4-methyl-2,3-dihydropyridin-6-yl]cyclopropanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]-4-methyl-2,3-dihydropyridin-6-yl]cyclopropanesulfonamide
• PubChem CID: 176963955
• Molecular Formula: C22H28FN7O3S2
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.17
• IUPAC Name: N-[3-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]-4-methyl-2,3-dihydropyridin-6-yl]cyclopropanesulfonamide
• SMILES: CC1=CC(NS(=O)(=O)C2CC2)=NCC1Oc1nc(C)sc1-c1ccnc(N[C@@H]2CNC[C@@H](F)C2)n1
• InChI: InChI=1S/C22H28FN7O3S2/c1-12-7-19(30-35(31,32)16-3-4-16)26-11-18(12)33-21-20(34-13(2)27-21)17-5-6-25-22(29-17)28-15-8-14(23)9-24-10-15/h5-7,14-16,18,24H,3-4,8-11H2,1-2H3,(H,26,30)(H,25,28,29)/t14-,15-,18?/m0/s1
• InChIKey: DMOSNUFLBKQEGY-INHRHCAVSA-N
• XLogP: 2.21
• TPSA: 130.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]-4-methyl-2,3-dihydropyridin-6-yl]cyclopropanesulfonamide?

The IUPAC name of N-[3-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]-4-methyl-2,3-dihydropyridin-6-yl]cyclopropanesulfonamide (CID 176963955) is N-[3-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]-4-methyl-2,3-dihydropyridin-6-yl]cyclopropanesulfonamide.

What is the SMILES notation for N-[3-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]-4-methyl-2,3-dihydropyridin-6-yl]cyclopropanesulfonamide?

The canonical SMILES for N-[3-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]-4-methyl-2,3-dihydropyridin-6-yl]cyclopropanesulfonamide is CC1=CC(NS(=O)(=O)C2CC2)=NCC1Oc1nc(C)sc1-c1ccnc(N[C@@H]2CNC[C@@H](F)C2)n1.

What is the InChIKey of N-[3-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]-4-methyl-2,3-dihydropyridin-6-yl]cyclopropanesulfonamide?

The InChIKey is DMOSNUFLBKQEGY-INHRHCAVSA-N. The full InChI is InChI=1S/C22H28FN7O3S2/c1-12-7-19(30-35(31,32)16-3-4-16)26-11-18(12)33-21-20(34-13(2)27-21)17-5-6-25-22(29-17)28-15-8-14(23)9-24-10-15/h5-7,14-16,18,24H,3-4,8-11H2,1-2H3,(H,26,30)(H,25,28,29)/t14-,15-,18?/m0/s1.

What are the key properties of N-[3-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]-4-methyl-2,3-dihydropyridin-6-yl]cyclopropanesulfonamide?

N-[3-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]-4-methyl-2,3-dihydropyridin-6-yl]cyclopropanesulfonamide has a molecular weight of 521.64 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]-4-methyl-2,3-dihydropyridin-6-yl]cyclopropanesulfonamide is sourced from PubChem (CID 176963955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).