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

C21H21Cl2F5N6O — CID 44569536

IUPAC6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine;hydrochloride
SMILESCNCCCOc1cc(F)c(-c2c(Cl)nc(-c3cnccn3)nc2N[C@@H](C)C(F)(F)F)c(F)c1.Cl
InChIInChI=1S/C21H20ClF5N6O.ClH/c1-11(21(25,26)27)31-20-17(18(22)32-19(33-20)15-10-29-5-6-30-15)16-13(23)8-12(9-14(16)24)34-7-3-4-28-2;/h5-6,8-11,28H,3-4,7H2,1-2H3,(H,31,32,33);1H/t11-;/m0./s1
InChIKeyBQBWWPYFTQKHAM-MERQFXBCSA-N
MW539.34 g/mol
LogP5.30
Rot. Bonds9

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

6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine;hydrochloride (PubChem CID 44569536) has the molecular formula C21H21Cl2F5N6O and a molecular weight of 539.34 g/mol. Its IUPAC name is 6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine;hydrochloride
PubChem CID44569536
Molecular FormulaC21H21Cl2F5N6O
Molecular Weight539.34 g/mol
Exact Mass538.11
IUPAC Name6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine;hydrochloride
SMILESCNCCCOc1cc(F)c(-c2c(Cl)nc(-c3cnccn3)nc2N[C@@H](C)C(F)(F)F)c(F)c1.Cl
InChIInChI=1S/C21H20ClF5N6O.ClH/c1-11(21(25,26)27)31-20-17(18(22)32-19(33-20)15-10-29-5-6-30-15)16-13(23)8-12(9-14(16)24)34-7-3-4-28-2;/h5-6,8-11,28H,3-4,7H2,1-2H3,(H,31,32,33);1H/t11-;/m0./s1
InChIKeyBQBWWPYFTQKHAM-MERQFXBCSA-N
XLogP5.30
TPSA84.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.34
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine;hydrochloride?
The IUPAC name of 6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine;hydrochloride (CID 44569536) is 6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for 6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine;hydrochloride is CNCCCOc1cc(F)c(-c2c(Cl)nc(-c3cnccn3)nc2N[C@@H](C)C(F)(F)F)c(F)c1.Cl.
What is the InChIKey of 6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine;hydrochloride?
The InChIKey is BQBWWPYFTQKHAM-MERQFXBCSA-N. The full InChI is InChI=1S/C21H20ClF5N6O.ClH/c1-11(21(25,26)27)31-20-17(18(22)32-19(33-20)15-10-29-5-6-30-15)16-13(23)8-12(9-14(16)24)34-7-3-4-28-2;/h5-6,8-11,28H,3-4,7H2,1-2H3,(H,31,32,33);1H/t11-;/m0./s1.
What are the key properties of 6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine;hydrochloride?
6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine;hydrochloride has a molecular weight of 539.34 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 44569536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).