5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-[2-[ethyl-[2-(methylideneamino)propoxymethyl]amino]ethoxy]-6-(4-fluorophenyl)pyrimidin-2-amine

C26H31F3N6O2 — CID 153393227

IUPAC5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-[2-[ethyl-[2-(methylideneamino)propoxymethyl]amino]ethoxy]-6-(4-fluorophenyl)pyrimidin-2-amine
SMILESC=NC(C)COCN(CC)CCOc1nc(N)nc(-c2ccc(F)cc2)c1-c1cc(C)nc(C(F)F)c1
InChIInChI=1S/C26H31F3N6O2/c1-5-35(15-36-14-17(3)31-4)10-11-37-25-22(19-12-16(2)32-21(13-19)24(28)29)23(33-26(30)34-25)18-6-8-20(27)9-7-18/h6-9,12-13,17,24H,4-5,10-11,14-15H2,1-3H3,(H2,30,33,34)
InChIKeyPKNIIPNSCCAFOU-UHFFFAOYSA-N
MW516.57 g/mol
LogP4.94
Rot. Bonds13

About 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-[2-[ethyl-[2-(methylideneamino)propoxymethyl]amino]ethoxy]-6-(4-fluorophenyl)pyrimidin-2-amine

5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-[2-[ethyl-[2-(methylideneamino)propoxymethyl]amino]ethoxy]-6-(4-fluorophenyl)pyrimidin-2-amine (PubChem CID 153393227) has the molecular formula C26H31F3N6O2 and a molecular weight of 516.57 g/mol. Its IUPAC name is 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-[2-[ethyl-[2-(methylideneamino)propoxymethyl]amino]ethoxy]-6-(4-fluorophenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-[2-[ethyl-[2-(methylideneamino)propoxymethyl]amino]ethoxy]-6-(4-fluorophenyl)pyrimidin-2-amine
PubChem CID153393227
Molecular FormulaC26H31F3N6O2
Molecular Weight516.57 g/mol
Exact Mass516.25
IUPAC Name5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-[2-[ethyl-[2-(methylideneamino)propoxymethyl]amino]ethoxy]-6-(4-fluorophenyl)pyrimidin-2-amine
SMILESC=NC(C)COCN(CC)CCOc1nc(N)nc(-c2ccc(F)cc2)c1-c1cc(C)nc(C(F)F)c1
InChIInChI=1S/C26H31F3N6O2/c1-5-35(15-36-14-17(3)31-4)10-11-37-25-22(19-12-16(2)32-21(13-19)24(28)29)23(33-26(30)34-25)18-6-8-20(27)9-7-18/h6-9,12-13,17,24H,4-5,10-11,14-15H2,1-3H3,(H2,30,33,34)
InChIKeyPKNIIPNSCCAFOU-UHFFFAOYSA-N
XLogP4.94
TPSA98.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-[2-[ethyl-[2-(methylideneamino)propoxymethyl]amino]ethoxy]-6-(4-fluorophenyl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Enecadin
CID 6433114
(3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 24180585
4-(4-Fluorophenyl)-2-methyl-6-(5-piperidinopentyloxy)pyrimidine hydrochloride
CID 9800750
4-[4-(2-Methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]morpholine
CID 2989573
N-[1-[4-(4-fluorophenoxy)phenyl]propyl]-6-(methoxymethyl)pyrimidin-4-amine
CID 16076210
N-[3-[2-(diethylamino)ethoxy]phenyl]-4-pyridin-4-ylpyrimidin-2-amine
CID 14347174
5-[(1-Methylpiperidin-2-yl)methoxy]quinazoline-2,4-diamine
CID 44445433
2-Phenyl-4-(3-piperidin-1-ylpropoxy)-6-(trifluoromethyl)pyrimidine
CID 118723340
2-methyl-4-(((1S,2S)-2-(5-methylpyridin-2-yl)cyclopropyl)methoxy)-5-(3-(trifluoromethyl)pyridin-4-yl)pyrimidine
CID 76280987
5-(2-fluoropyridin-4-yl)-4-(((1S,2S)-2-(5-methoxypyridin-2-yl)cyclopropyl)methoxy)-2-methylpyrimidine
CID 76280988
5-(3,5-difluorophenyl)-2-methyl-4-(((1S,2S)-2-(5-methylpyridin-2-yl)cyclopropyl)methoxy) pyrimidine
CID 76281515
2-Methyl-4-(((1S,2S)-2-(5-methylpyridin-2-yl)cyclopropyl)methoxy)-5-(3-(trifluoromethyl)phenyl)pyrimidine
CID 76281517

Frequently Asked Questions

What is the IUPAC name of 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-[2-[ethyl-[2-(methylideneamino)propoxymethyl]amino]ethoxy]-6-(4-fluorophenyl)pyrimidin-2-amine?
The IUPAC name of 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-[2-[ethyl-[2-(methylideneamino)propoxymethyl]amino]ethoxy]-6-(4-fluorophenyl)pyrimidin-2-amine (CID 153393227) is 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-[2-[ethyl-[2-(methylideneamino)propoxymethyl]amino]ethoxy]-6-(4-fluorophenyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-[2-[ethyl-[2-(methylideneamino)propoxymethyl]amino]ethoxy]-6-(4-fluorophenyl)pyrimidin-2-amine?
The canonical SMILES for 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-[2-[ethyl-[2-(methylideneamino)propoxymethyl]amino]ethoxy]-6-(4-fluorophenyl)pyrimidin-2-amine is C=NC(C)COCN(CC)CCOc1nc(N)nc(-c2ccc(F)cc2)c1-c1cc(C)nc(C(F)F)c1.
What is the InChIKey of 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-[2-[ethyl-[2-(methylideneamino)propoxymethyl]amino]ethoxy]-6-(4-fluorophenyl)pyrimidin-2-amine?
The InChIKey is PKNIIPNSCCAFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O2/c1-5-35(15-36-14-17(3)31-4)10-11-37-25-22(19-12-16(2)32-21(13-19)24(28)29)23(33-26(30)34-25)18-6-8-20(27)9-7-18/h6-9,12-13,17,24H,4-5,10-11,14-15H2,1-3H3,(H2,30,33,34).
What are the key properties of 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-[2-[ethyl-[2-(methylideneamino)propoxymethyl]amino]ethoxy]-6-(4-fluorophenyl)pyrimidin-2-amine?
5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-[2-[ethyl-[2-(methylideneamino)propoxymethyl]amino]ethoxy]-6-(4-fluorophenyl)pyrimidin-2-amine has a molecular weight of 516.57 g/mol, XLogP of 4.94, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-[2-[ethyl-[2-(methylideneamino)propoxymethyl]amino]ethoxy]-6-(4-fluorophenyl)pyrimidin-2-amine is sourced from PubChem (CID 153393227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).