6-chloro-N-(3,3-difluorobutan-2-yl)-5-[2,6-difluoro-4-[2-(methylamino)ethoxy]phenyl]-2-pyridin-2-ylpyrimidin-4-amine

C22H22ClF4N5O — CID 123670476

IUPAC6-chloro-N-(3,3-difluorobutan-2-yl)-5-[2,6-difluoro-4-[2-(methylamino)ethoxy]phenyl]-2-pyridin-2-ylpyrimidin-4-amine
SMILESCNCCOc1cc(F)c(-c2c(Cl)nc(-c3ccccn3)nc2NC(C)C(C)(F)F)c(F)c1
InChIInChI=1S/C22H22ClF4N5O/c1-12(22(2,26)27)30-21-18(19(23)31-20(32-21)16-6-4-5-7-29-16)17-14(24)10-13(11-15(17)25)33-9-8-28-3/h4-7,10-12,28H,8-9H2,1-3H3,(H,30,31,32)
InChIKeyHCCAVGKDBNCNER-UHFFFAOYSA-N
MW483.90 g/mol
LogP5.19
Rot. Bonds9

About 6-chloro-N-(3,3-difluorobutan-2-yl)-5-[2,6-difluoro-4-[2-(methylamino)ethoxy]phenyl]-2-pyridin-2-ylpyrimidin-4-amine

6-chloro-N-(3,3-difluorobutan-2-yl)-5-[2,6-difluoro-4-[2-(methylamino)ethoxy]phenyl]-2-pyridin-2-ylpyrimidin-4-amine (PubChem CID 123670476) has the molecular formula C22H22ClF4N5O and a molecular weight of 483.90 g/mol. Its IUPAC name is 6-chloro-N-(3,3-difluorobutan-2-yl)-5-[2,6-difluoro-4-[2-(methylamino)ethoxy]phenyl]-2-pyridin-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(3,3-difluorobutan-2-yl)-5-[2,6-difluoro-4-[2-(methylamino)ethoxy]phenyl]-2-pyridin-2-ylpyrimidin-4-amine
PubChem CID123670476
Molecular FormulaC22H22ClF4N5O
Molecular Weight483.90 g/mol
Exact Mass483.14
IUPAC Name6-chloro-N-(3,3-difluorobutan-2-yl)-5-[2,6-difluoro-4-[2-(methylamino)ethoxy]phenyl]-2-pyridin-2-ylpyrimidin-4-amine
SMILESCNCCOc1cc(F)c(-c2c(Cl)nc(-c3ccccn3)nc2NC(C)C(C)(F)F)c(F)c1
InChIInChI=1S/C22H22ClF4N5O/c1-12(22(2,26)27)30-21-18(19(23)31-20(32-21)16-6-4-5-7-29-16)17-14(24)10-13(11-15(17)25)33-9-8-28-3/h4-7,10-12,28H,8-9H2,1-3H3,(H,30,31,32)
InChIKeyHCCAVGKDBNCNER-UHFFFAOYSA-N
XLogP5.19
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.90
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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;hydrochloride
CID 25211683
6-chloro-2-pyridin-2-yl-5-(2,4,6-trifluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine
CID 11293409
6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazol-1-yl-N-(1,1,1-trifluoropropan-2-yl)pyrimidin-4-amine
CID 11785418
6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazol-1-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine
CID 11329598
4,6-dichloro-5-(4-fluorophenyl)-2-pyridin-2-ylpyrimidine
CID 79431898
4,6-dichloro-5-[(2-fluorophenyl)methyl]-2-pyridin-2-ylpyrimidine
CID 86668904
5-chloro-6-[4-[3-(ethylamino)propoxy]-2,6-difluorophenyl]-N-(1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 72963288
4,6-dichloro-5-(4-chlorophenyl)-2-pyridin-2-ylpyrimidine
CID 79432804
6-chloro-2-(2-phenylhydrazinyl)-5-(2,4,6-trifluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine
CID 59833601
6-chloro-2-isoquinolin-1-yl-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine
CID 11374792
N-[1-(4-ethoxyphenyl)ethyl]-5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-amine
CID 56585256
4,6-dichloro-5-ethyl-2-pyridin-2-ylpyrimidine
CID 63613489

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3,3-difluorobutan-2-yl)-5-[2,6-difluoro-4-[2-(methylamino)ethoxy]phenyl]-2-pyridin-2-ylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(3,3-difluorobutan-2-yl)-5-[2,6-difluoro-4-[2-(methylamino)ethoxy]phenyl]-2-pyridin-2-ylpyrimidin-4-amine (CID 123670476) is 6-chloro-N-(3,3-difluorobutan-2-yl)-5-[2,6-difluoro-4-[2-(methylamino)ethoxy]phenyl]-2-pyridin-2-ylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(3,3-difluorobutan-2-yl)-5-[2,6-difluoro-4-[2-(methylamino)ethoxy]phenyl]-2-pyridin-2-ylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(3,3-difluorobutan-2-yl)-5-[2,6-difluoro-4-[2-(methylamino)ethoxy]phenyl]-2-pyridin-2-ylpyrimidin-4-amine is CNCCOc1cc(F)c(-c2c(Cl)nc(-c3ccccn3)nc2NC(C)C(C)(F)F)c(F)c1.
What is the InChIKey of 6-chloro-N-(3,3-difluorobutan-2-yl)-5-[2,6-difluoro-4-[2-(methylamino)ethoxy]phenyl]-2-pyridin-2-ylpyrimidin-4-amine?
The InChIKey is HCCAVGKDBNCNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF4N5O/c1-12(22(2,26)27)30-21-18(19(23)31-20(32-21)16-6-4-5-7-29-16)17-14(24)10-13(11-15(17)25)33-9-8-28-3/h4-7,10-12,28H,8-9H2,1-3H3,(H,30,31,32).
What are the key properties of 6-chloro-N-(3,3-difluorobutan-2-yl)-5-[2,6-difluoro-4-[2-(methylamino)ethoxy]phenyl]-2-pyridin-2-ylpyrimidin-4-amine?
6-chloro-N-(3,3-difluorobutan-2-yl)-5-[2,6-difluoro-4-[2-(methylamino)ethoxy]phenyl]-2-pyridin-2-ylpyrimidin-4-amine has a molecular weight of 483.90 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3,3-difluorobutan-2-yl)-5-[2,6-difluoro-4-[2-(methylamino)ethoxy]phenyl]-2-pyridin-2-ylpyrimidin-4-amine is sourced from PubChem (CID 123670476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).