6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine

C22H22ClF5N6O — CID 74221116

About 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine

6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine (PubChem CID 74221116) has the molecular formula C22H22ClF5N6O and a molecular weight of 516.90 g/mol. Its IUPAC name is 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine
• PubChem CID: 74221116
• Molecular Formula: C22H22ClF5N6O
• Molecular Weight: 516.90 g/mol
• Exact Mass: 516.15
• IUPAC Name: 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine
• SMILES: C[C@H](Nc1nc(-c2cnccn2)nc(Cl)c1-c1c(F)cc(OCCCN(C)C)cc1F)C(F)(F)F
• InChI: InChI=1S/C22H22ClF5N6O/c1-12(22(26,27)28)31-21-18(19(23)32-20(33-21)16-11-29-5-6-30-16)17-14(24)9-13(10-15(17)25)35-8-4-7-34(2)3/h5-6,9-12H,4,7-8H2,1-3H3,(H,31,32,33)/t12-/m0/s1
• InChIKey: IGEJGBUHEHPNMR-LBPRGKRZSA-N
• XLogP: 5.23
• TPSA: 76.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.90
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine?

The IUPAC name of 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine (CID 74221116) is 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine.

What is the SMILES notation for 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine?

The canonical SMILES for 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine is C[C@H](Nc1nc(-c2cnccn2)nc(Cl)c1-c1c(F)cc(OCCCN(C)C)cc1F)C(F)(F)F.

What is the InChIKey of 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine?

The InChIKey is IGEJGBUHEHPNMR-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H22ClF5N6O/c1-12(22(26,27)28)31-21-18(19(23)32-20(33-21)16-11-29-5-6-30-16)17-14(24)9-13(10-15(17)25)35-8-4-7-34(2)3/h5-6,9-12H,4,7-8H2,1-3H3,(H,31,32,33)/t12-/m0/s1.

What are the key properties of 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine?

6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine has a molecular weight of 516.90 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine is sourced from PubChem (CID 74221116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).