6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyridin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine

C22H21ClF5N5O — CID 11397947

About 6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyridin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine

6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyridin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine (PubChem CID 11397947) has the molecular formula C22H21ClF5N5O and a molecular weight of 501.89 g/mol. Its IUPAC name is 6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyridin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyridin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine
• PubChem CID: 11397947
• Molecular Formula: C22H21ClF5N5O
• Molecular Weight: 501.89 g/mol
• Exact Mass: 501.14
• IUPAC Name: 6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyridin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine
• SMILES: CNCCCOc1cc(F)c(-c2c(Cl)nc(-c3ccccn3)nc2N[C@@H](C)C(F)(F)F)c(F)c1
• InChI: InChI=1S/C22H21ClF5N5O/c1-12(22(26,27)28)31-21-18(19(23)32-20(33-21)16-6-3-4-8-30-16)17-14(24)10-13(11-15(17)25)34-9-5-7-29-2/h3-4,6,8,10-12,29H,5,7,9H2,1-2H3,(H,31,32,33)/t12-/m0/s1
• InChIKey: SXRPINFLPQMOJG-LBPRGKRZSA-N
• XLogP: 5.49
• TPSA: 71.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.89
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyridin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine?

The IUPAC name of 6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyridin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine (CID 11397947) is 6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyridin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine.

What is the SMILES notation for 6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyridin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine?

The canonical SMILES for 6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyridin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine is CNCCCOc1cc(F)c(-c2c(Cl)nc(-c3ccccn3)nc2N[C@@H](C)C(F)(F)F)c(F)c1.

What is the InChIKey of 6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyridin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine?

The InChIKey is SXRPINFLPQMOJG-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H21ClF5N5O/c1-12(22(26,27)28)31-21-18(19(23)32-20(33-21)16-6-3-4-8-30-16)17-14(24)10-13(11-15(17)25)34-9-5-7-29-2/h3-4,6,8,10-12,29H,5,7,9H2,1-2H3,(H,31,32,33)/t12-/m0/s1.

What are the key properties of 6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyridin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine?

6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyridin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine has a molecular weight of 501.89 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyridin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine is sourced from PubChem (CID 11397947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).