2-(3,3-difluoroazetidin-1-yl)-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;ethane;N-(4-methyl-2-pyridinyl)-2-phenyl-6-piperidin-3-ylpyrimidin-4-amine

C40H46F5N11 — CID 144740131

IUPAC2-(3,3-difluoroazetidin-1-yl)-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;ethane;N-(4-methyl-2-pyridinyl)-2-phenyl-6-piperidin-3-ylpyrimidin-4-amine
SMILESCC.Cc1ccnc(Nc2cc(C3CCCNC3)nc(-c3ccccc3)n2)c1.FC1(F)CN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCNC3)n2)C1
InChIInChI=1S/C21H23N5.C17H17F5N6.C2H6/c1-15-9-11-23-19(12-15)25-20-13-18(17-8-5-10-22-14-17)24-21(26-20)16-6-3-2-4-7-16;18-16(19)8-28(9-16)15-25-12(10-1-3-23-7-10)6-14(27-15)26-13-5-11(2-4-24-13)17(20,21)22;1-2/h2-4,6-7,9,11-13,17,22H,5,8,10,14H2,1H3,(H,23,24,25,26);2,4-6,10,23H,1,3,7-9H2,(H,24,25,26,27);1-2H3
InChIKeyQASZZBUVTDYGMO-UHFFFAOYSA-N
MW775.88 g/mol
LogP8.25
Rot. Bonds8

About 2-(3,3-difluoroazetidin-1-yl)-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;ethane;N-(4-methyl-2-pyridinyl)-2-phenyl-6-piperidin-3-ylpyrimidin-4-amine

2-(3,3-difluoroazetidin-1-yl)-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;ethane;N-(4-methyl-2-pyridinyl)-2-phenyl-6-piperidin-3-ylpyrimidin-4-amine (PubChem CID 144740131) has the molecular formula C40H46F5N11 and a molecular weight of 775.88 g/mol. Its IUPAC name is 2-(3,3-difluoroazetidin-1-yl)-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;ethane;N-(4-methyl-2-pyridinyl)-2-phenyl-6-piperidin-3-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(3,3-difluoroazetidin-1-yl)-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;ethane;N-(4-methyl-2-pyridinyl)-2-phenyl-6-piperidin-3-ylpyrimidin-4-amine
PubChem CID144740131
Molecular FormulaC40H46F5N11
Molecular Weight775.88 g/mol
Exact Mass775.39
IUPAC Name2-(3,3-difluoroazetidin-1-yl)-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;ethane;N-(4-methyl-2-pyridinyl)-2-phenyl-6-piperidin-3-ylpyrimidin-4-amine
SMILESCC.Cc1ccnc(Nc2cc(C3CCCNC3)nc(-c3ccccc3)n2)c1.FC1(F)CN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCNC3)n2)C1
InChIInChI=1S/C21H23N5.C17H17F5N6.C2H6/c1-15-9-11-23-19(12-15)25-20-13-18(17-8-5-10-22-14-17)24-21(26-20)16-6-3-2-4-7-16;18-16(19)8-28(9-16)15-25-12(10-1-3-23-7-10)6-14(27-15)26-13-5-11(2-4-24-13)17(20,21)22;1-2/h2-4,6-7,9,11-13,17,22H,5,8,10,14H2,1H3,(H,23,24,25,26);2,4-6,10,23H,1,3,7-9H2,(H,24,25,26,27);1-2H3
InChIKeyQASZZBUVTDYGMO-UHFFFAOYSA-N
XLogP8.25
TPSA128.70 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.88
LogP ≤ 58.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-(3,3-difluoroazetidin-1-yl)-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;ethane;N-(4-methyl-2-pyridinyl)-2-phenyl-6-piperidin-3-ylpyrimidin-4-amine with MolForge

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Related Compounds

2-isopropyl-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52949700
N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyridin-3-yl)pyrimidin-4-amine
CID 3296768
8-(4-methylcyclohexyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299617
N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyridin-4-yl)pyrimidin-4-amine
CID 4193543
N-(8-{6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-ylamino}octyl)-6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-amine
CID 23644780
8-(4-methylcyclohexyl)-N-(6-piperazin-1-yl-3-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 90654461
N-[5-(4-aminopiperidin-1-yl)-2-pyridinyl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 90654463
N-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 90654465
N-(3-imidazol-1-ylpropyl)-6-pyridin-3-yl-2-pyridin-4-ylpyrimidin-4-amine
CID 3467242
6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-N-(pyridin-2-ylmethyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
CID 11214464
2-(piperidin-1-yl)-N-(5-(trifluoromethyl)pyrazin-2-yl)-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52943679
2-(piperidin-1-yl)-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52946049

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoroazetidin-1-yl)-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;ethane;N-(4-methyl-2-pyridinyl)-2-phenyl-6-piperidin-3-ylpyrimidin-4-amine?
The IUPAC name of 2-(3,3-difluoroazetidin-1-yl)-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;ethane;N-(4-methyl-2-pyridinyl)-2-phenyl-6-piperidin-3-ylpyrimidin-4-amine (CID 144740131) is 2-(3,3-difluoroazetidin-1-yl)-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;ethane;N-(4-methyl-2-pyridinyl)-2-phenyl-6-piperidin-3-ylpyrimidin-4-amine.
What is the SMILES notation for 2-(3,3-difluoroazetidin-1-yl)-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;ethane;N-(4-methyl-2-pyridinyl)-2-phenyl-6-piperidin-3-ylpyrimidin-4-amine?
The canonical SMILES for 2-(3,3-difluoroazetidin-1-yl)-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;ethane;N-(4-methyl-2-pyridinyl)-2-phenyl-6-piperidin-3-ylpyrimidin-4-amine is CC.Cc1ccnc(Nc2cc(C3CCCNC3)nc(-c3ccccc3)n2)c1.FC1(F)CN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCNC3)n2)C1.
What is the InChIKey of 2-(3,3-difluoroazetidin-1-yl)-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;ethane;N-(4-methyl-2-pyridinyl)-2-phenyl-6-piperidin-3-ylpyrimidin-4-amine?
The InChIKey is QASZZBUVTDYGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5.C17H17F5N6.C2H6/c1-15-9-11-23-19(12-15)25-20-13-18(17-8-5-10-22-14-17)24-21(26-20)16-6-3-2-4-7-16;18-16(19)8-28(9-16)15-25-12(10-1-3-23-7-10)6-14(27-15)26-13-5-11(2-4-24-13)17(20,21)22;1-2/h2-4,6-7,9,11-13,17,22H,5,8,10,14H2,1H3,(H,23,24,25,26);2,4-6,10,23H,1,3,7-9H2,(H,24,25,26,27);1-2H3.
What are the key properties of 2-(3,3-difluoroazetidin-1-yl)-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;ethane;N-(4-methyl-2-pyridinyl)-2-phenyl-6-piperidin-3-ylpyrimidin-4-amine?
2-(3,3-difluoroazetidin-1-yl)-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;ethane;N-(4-methyl-2-pyridinyl)-2-phenyl-6-piperidin-3-ylpyrimidin-4-amine has a molecular weight of 775.88 g/mol, XLogP of 8.25, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoroazetidin-1-yl)-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;ethane;N-(4-methyl-2-pyridinyl)-2-phenyl-6-piperidin-3-ylpyrimidin-4-amine is sourced from PubChem (CID 144740131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).