3-fluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyridine-4-carboxamide

C22H18FN7O — CID 122316488

About 3-fluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyridine-4-carboxamide

3-fluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyridine-4-carboxamide (PubChem CID 122316488) has the molecular formula C22H18FN7O and a molecular weight of 415.43 g/mol. Its IUPAC name is 3-fluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyridine-4-carboxamide
• PubChem CID: 122316488
• Molecular Formula: C22H18FN7O
• Molecular Weight: 415.43 g/mol
• Exact Mass: 415.16
• IUPAC Name: 3-fluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyridine-4-carboxamide
• SMILES: Cc1ccnc(Nc2cc(Nc3ccc(NC(=O)c4ccncc4F)cc3)ncn2)c1
• InChI: InChI=1S/C22H18FN7O/c1-14-6-9-25-19(10-14)30-21-11-20(26-13-27-21)28-15-2-4-16(5-3-15)29-22(31)17-7-8-24-12-18(17)23/h2-13H,1H3,(H,29,31)(H2,25,26,27,28,30)
• InChIKey: KIZMVMIZHGZEJN-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 104.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.43
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyridine-4-carboxamide?

The IUPAC name of 3-fluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyridine-4-carboxamide (CID 122316488) is 3-fluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyridine-4-carboxamide.

What is the SMILES notation for 3-fluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyridine-4-carboxamide?

The canonical SMILES for 3-fluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyridine-4-carboxamide is Cc1ccnc(Nc2cc(Nc3ccc(NC(=O)c4ccncc4F)cc3)ncn2)c1.

What is the InChIKey of 3-fluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyridine-4-carboxamide?

The InChIKey is KIZMVMIZHGZEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN7O/c1-14-6-9-25-19(10-14)30-21-11-20(26-13-27-21)28-15-2-4-16(5-3-15)29-22(31)17-7-8-24-12-18(17)23/h2-13H,1H3,(H,29,31)(H2,25,26,27,28,30).

What are the key properties of 3-fluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyridine-4-carboxamide?

3-fluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyridine-4-carboxamide has a molecular weight of 415.43 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 122316488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).