6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-quinolin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

C26H23ClF5N5O — CID 11157119

IUPAC6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-quinolin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCN(C)CCCOc1cc(F)c(-c2c(Cl)nc(-c3ccc4ccccc4n3)nc2NCC(F)(F)F)c(F)c1
InChIInChI=1S/C26H23ClF5N5O/c1-37(2)10-5-11-38-16-12-17(28)21(18(29)13-16)22-23(27)35-24(36-25(22)33-14-26(30,31)32)20-9-8-15-6-3-4-7-19(15)34-20/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3,(H,33,35,36)
InChIKeyDDOWVXUYVOTAEQ-UHFFFAOYSA-N
MW551.95 g/mol
LogP6.60
Rot. Bonds9

About 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-quinolin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-quinolin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (PubChem CID 11157119) has the molecular formula C26H23ClF5N5O and a molecular weight of 551.95 g/mol. Its IUPAC name is 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-quinolin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-quinolin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
PubChem CID11157119
Molecular FormulaC26H23ClF5N5O
Molecular Weight551.95 g/mol
Exact Mass551.15
IUPAC Name6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-quinolin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCN(C)CCCOc1cc(F)c(-c2c(Cl)nc(-c3ccc4ccccc4n3)nc2NCC(F)(F)F)c(F)c1
InChIInChI=1S/C26H23ClF5N5O/c1-37(2)10-5-11-38-16-12-17(28)21(18(29)13-16)22-23(27)35-24(36-25(22)33-14-26(30,31)32)20-9-8-15-6-3-4-7-19(15)34-20/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3,(H,33,35,36)
InChIKeyDDOWVXUYVOTAEQ-UHFFFAOYSA-N
XLogP6.60
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.95
LogP ≤ 56.60
H-Bond Donors ≤ 51
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-[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
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
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
7-chloro-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]imidazo[1,2-a]pyrimidin-5-amine
CID 11518566
3-[4-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]-N,N-dimethylpropan-1-amine
CID 141210288
N,N-dimethyl-4-naphthalen-2-yloxybutan-1-amine
CID 59083731
6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-4-[(2S)-2-methylbutyl]-3-oxopyrazine-2-carboxamide
CID 24901322
2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)quinoline
CID 116645207
3-(3-tert-butylphenoxy)-N,N-dimethylpropan-1-amine
CID 2994010
[4-[3-(dimethylamino)propoxy]-2-fluorophenyl]boronic acid
CID 114525791
3-[4-(aminomethyl)-3-fluorophenoxy]-N,N-dimethylpropan-1-amine
CID 114524601

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-quinolin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-quinolin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (CID 11157119) is 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-quinolin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-quinolin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-quinolin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is CN(C)CCCOc1cc(F)c(-c2c(Cl)nc(-c3ccc4ccccc4n3)nc2NCC(F)(F)F)c(F)c1.
What is the InChIKey of 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-quinolin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The InChIKey is DDOWVXUYVOTAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF5N5O/c1-37(2)10-5-11-38-16-12-17(28)21(18(29)13-16)22-23(27)35-24(36-25(22)33-14-26(30,31)32)20-9-8-15-6-3-4-7-19(15)34-20/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3,(H,33,35,36).
What are the key properties of 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-quinolin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-quinolin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine has a molecular weight of 551.95 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-quinolin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is sourced from PubChem (CID 11157119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).