N-[3-[[[2-(3-chloro-4-fluoroanilino)-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

C20H18ClF2N7O2S — CID 164609801

About N-[3-[[[2-(3-chloro-4-fluoroanilino)-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

N-[3-[[[2-(3-chloro-4-fluoroanilino)-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (PubChem CID 164609801) has the molecular formula C20H18ClF2N7O2S and a molecular weight of 493.93 g/mol. Its IUPAC name is N-[3-[[[2-(3-chloro-4-fluoroanilino)-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[[2-(3-chloro-4-fluoroanilino)-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
• PubChem CID: 164609801
• Molecular Formula: C20H18ClF2N7O2S
• Molecular Weight: 493.93 g/mol
• Exact Mass: 493.09
• IUPAC Name: N-[3-[[[2-(3-chloro-4-fluoroanilino)-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
• SMILES: CN(c1ncccc1CNc1nc(Nc2ccc(F)c(Cl)c2)nc2[nH]cc(F)c12)S(C)(=O)=O
• InChI: InChI=1S/C20H18ClF2N7O2S/c1-30(33(2,31)32)19-11(4-3-7-24-19)9-25-17-16-15(23)10-26-18(16)29-20(28-17)27-12-5-6-14(22)13(21)8-12/h3-8,10H,9H2,1-2H3,(H3,25,26,27,28,29)
• InChIKey: ZPRZEGWDRRKGCO-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 115.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.93
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-(3-chloro-4-fluoroanilino)-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[3-[[[2-(3-chloro-4-fluoroanilino)-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (CID 164609801) is N-[3-[[[2-(3-chloro-4-fluoroanilino)-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[3-[[[2-(3-chloro-4-fluoroanilino)-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[3-[[[2-(3-chloro-4-fluoroanilino)-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is CN(c1ncccc1CNc1nc(Nc2ccc(F)c(Cl)c2)nc2[nH]cc(F)c12)S(C)(=O)=O.

What is the InChIKey of N-[3-[[[2-(3-chloro-4-fluoroanilino)-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?

The InChIKey is ZPRZEGWDRRKGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N7O2S/c1-30(33(2,31)32)19-11(4-3-7-24-19)9-25-17-16-15(23)10-26-18(16)29-20(28-17)27-12-5-6-14(22)13(21)8-12/h3-8,10H,9H2,1-2H3,(H3,25,26,27,28,29).

What are the key properties of N-[3-[[[2-(3-chloro-4-fluoroanilino)-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?

N-[3-[[[2-(3-chloro-4-fluoroanilino)-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide has a molecular weight of 493.93 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[2-(3-chloro-4-fluoroanilino)-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 164609801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).