N,N-dimethylcyclobutanamine;molecular hydrogen;4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-2-(trifluoromethyl)phenol

C26H31F3N6O — CID 176696423

IUPACN,N-dimethylcyclobutanamine;molecular hydrogen;4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-2-(trifluoromethyl)phenol
SMILESCN(C)C1CCC1.Oc1ccc(Nc2nccc(Nc3cnc4ccccc4c3)n2)cc1C(F)(F)F.[H][H].[H][H]
InChIInChI=1S/C20H14F3N5O.C6H13N.2H2/c21-20(22,23)15-10-13(5-6-17(15)29)27-19-24-8-7-18(28-19)26-14-9-12-3-1-2-4-16(12)25-11-14;1-7(2)6-4-3-5-6;;/h1-11,29H,(H2,24,26,27,28);6H,3-5H2,1-2H3;2*1H
InChIKeyBEYZNIRPRINFEN-UHFFFAOYSA-N
MW500.57 g/mol
LogP6.83
Rot. Bonds5

About N,N-dimethylcyclobutanamine;molecular hydrogen;4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-2-(trifluoromethyl)phenol

N,N-dimethylcyclobutanamine;molecular hydrogen;4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-2-(trifluoromethyl)phenol (PubChem CID 176696423) has the molecular formula C26H31F3N6O and a molecular weight of 500.57 g/mol. Its IUPAC name is N,N-dimethylcyclobutanamine;molecular hydrogen;4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-2-(trifluoromethyl)phenol.

Molecular Properties

Compound NameN,N-dimethylcyclobutanamine;molecular hydrogen;4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-2-(trifluoromethyl)phenol
PubChem CID176696423
Molecular FormulaC26H31F3N6O
Molecular Weight500.57 g/mol
Exact Mass500.25
IUPAC NameN,N-dimethylcyclobutanamine;molecular hydrogen;4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-2-(trifluoromethyl)phenol
SMILESCN(C)C1CCC1.Oc1ccc(Nc2nccc(Nc3cnc4ccccc4c3)n2)cc1C(F)(F)F.[H][H].[H][H]
InChIInChI=1S/C20H14F3N5O.C6H13N.2H2/c21-20(22,23)15-10-13(5-6-17(15)29)27-19-24-8-7-18(28-19)26-14-9-12-3-1-2-4-16(12)25-11-14;1-7(2)6-4-3-5-6;;/h1-11,29H,(H2,24,26,27,28);6H,3-5H2,1-2H3;2*1H
InChIKeyBEYZNIRPRINFEN-UHFFFAOYSA-N
XLogP6.83
TPSA86.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethylcyclohexanamine;2-methoxy-4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]phenol;molecular hydrogen
CID 176696828
4-N-quinolin-3-yl-2-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
CID 20826946
2-N-(3-fluoro-4-methoxyphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 20826934
2-N-(1H-indazol-5-yl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 86210861
2-N-(3,3-dimethyl-1,2-dihydroindol-6-yl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 20826921
2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(7-methylquinolin-3-yl)pyrimidine-2,4-diamine;molecular hydrogen
CID 176696830
2-N-(4-nitrophenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 20826973
2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904656
2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;molecular hydrogen
CID 176696620
4-N-(3,4-dimethylphenyl)-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112902557
2-N-(4-cyclobutyloxyphenyl)-4-N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrimidine-2,4-diamine
CID 176696562
2-(quinolin-3-ylamino)pyrimidine-4-carbonitrile
CID 107544362

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylcyclobutanamine;molecular hydrogen;4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-2-(trifluoromethyl)phenol?
The IUPAC name of N,N-dimethylcyclobutanamine;molecular hydrogen;4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-2-(trifluoromethyl)phenol (CID 176696423) is N,N-dimethylcyclobutanamine;molecular hydrogen;4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-2-(trifluoromethyl)phenol.
What is the SMILES notation for N,N-dimethylcyclobutanamine;molecular hydrogen;4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-2-(trifluoromethyl)phenol?
The canonical SMILES for N,N-dimethylcyclobutanamine;molecular hydrogen;4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-2-(trifluoromethyl)phenol is CN(C)C1CCC1.Oc1ccc(Nc2nccc(Nc3cnc4ccccc4c3)n2)cc1C(F)(F)F.[H][H].[H][H].
What is the InChIKey of N,N-dimethylcyclobutanamine;molecular hydrogen;4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-2-(trifluoromethyl)phenol?
The InChIKey is BEYZNIRPRINFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O.C6H13N.2H2/c21-20(22,23)15-10-13(5-6-17(15)29)27-19-24-8-7-18(28-19)26-14-9-12-3-1-2-4-16(12)25-11-14;1-7(2)6-4-3-5-6;;/h1-11,29H,(H2,24,26,27,28);6H,3-5H2,1-2H3;2*1H.
What are the key properties of N,N-dimethylcyclobutanamine;molecular hydrogen;4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-2-(trifluoromethyl)phenol?
N,N-dimethylcyclobutanamine;molecular hydrogen;4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-2-(trifluoromethyl)phenol has a molecular weight of 500.57 g/mol, XLogP of 6.83, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylcyclobutanamine;molecular hydrogen;4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-2-(trifluoromethyl)phenol is sourced from PubChem (CID 176696423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).