N-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine

C24H24F3N5 — CID 68989371

IUPACN-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCc1cc(Nc2nccc(-c3ccc(C(F)(F)F)cc3)n2)ccc1N1CC2CC1CN2C
InChIInChI=1S/C24H24F3N5/c1-15-11-18(7-8-22(15)32-14-19-12-20(32)13-31(19)2)29-23-28-10-9-21(30-23)16-3-5-17(6-4-16)24(25,26)27/h3-11,19-20H,12-14H2,1-2H3,(H,28,29,30)
InChIKeyODIAGWDTCIXPRW-UHFFFAOYSA-N
MW439.49 g/mol
LogP5.11
Rot. Bonds4

About N-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine

N-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 68989371) has the molecular formula C24H24F3N5 and a molecular weight of 439.49 g/mol. Its IUPAC name is N-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
PubChem CID68989371
Molecular FormulaC24H24F3N5
Molecular Weight439.49 g/mol
Exact Mass439.20
IUPAC NameN-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCc1cc(Nc2nccc(-c3ccc(C(F)(F)F)cc3)n2)ccc1N1CC2CC1CN2C
InChIInChI=1S/C24H24F3N5/c1-15-11-18(7-8-22(15)32-14-19-12-20(32)13-31(19)2)29-23-28-10-9-21(30-23)16-3-5-17(6-4-16)24(25,26)27/h3-11,19-20H,12-14H2,1-2H3,(H,28,29,30)
InChIKeyODIAGWDTCIXPRW-UHFFFAOYSA-N
XLogP5.11
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.49
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]-2-pyridinyl]acetamide
CID 68989580
N-methyl-5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]pyridine-2-carboxamide
CID 68983580
2-cyclopropyl-2-[4-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]phenyl]acetamide
CID 68988068
N-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]pyrimidin-2-yl]cyclopropanecarboxamide
CID 68986806
7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 68983541
4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-N-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrimidin-2-amine
CID 68983892
7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 68989504
4-[6-(dimethylamino)-3-pyridinyl]-N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrimidin-2-amine
CID 68985183
1-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]-2-pyridinyl]piperidine-3-carboxamide
CID 68987479
4-[4-(dimethylamino)phenyl]-N-[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]pyrimidin-2-amine
CID 141246971
N-[3-methyl-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine
CID 68987485
N-[3-fluoro-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-amine
CID 68989466

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of N-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 68989371) is N-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for N-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for N-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine is Cc1cc(Nc2nccc(-c3ccc(C(F)(F)F)cc3)n2)ccc1N1CC2CC1CN2C.
What is the InChIKey of N-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The InChIKey is ODIAGWDTCIXPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5/c1-15-11-18(7-8-22(15)32-14-19-12-20(32)13-31(19)2)29-23-28-10-9-21(30-23)16-3-5-17(6-4-16)24(25,26)27/h3-11,19-20H,12-14H2,1-2H3,(H,28,29,30).
What are the key properties of N-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine?
N-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 439.49 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 68989371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).