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

C22H23FN6O2S — CID 68989466

IUPACN-[3-fluoro-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-amine
SMILESCN1CC2CC1CN2c1ccc(Nc2nccc(-c3cncc(S(C)(=O)=O)c3)n2)cc1F
InChIInChI=1S/C22H23FN6O2S/c1-28-12-17-9-16(28)13-29(17)21-4-3-15(8-19(21)23)26-22-25-6-5-20(27-22)14-7-18(11-24-10-14)32(2,30)31/h3-8,10-11,16-17H,9,12-13H2,1-2H3,(H,25,26,27)
InChIKeyOSKCBPNWBFZFPT-UHFFFAOYSA-N
MW454.53 g/mol
LogP2.72
Rot. Bonds5

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

N-[3-fluoro-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-amine (PubChem CID 68989466) has the molecular formula C22H23FN6O2S and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[3-fluoro-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-amine
PubChem CID68989466
Molecular FormulaC22H23FN6O2S
Molecular Weight454.53 g/mol
Exact Mass454.16
IUPAC NameN-[3-fluoro-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-amine
SMILESCN1CC2CC1CN2c1ccc(Nc2nccc(-c3cncc(S(C)(=O)=O)c3)n2)cc1F
InChIInChI=1S/C22H23FN6O2S/c1-28-12-17-9-16(28)13-29(17)21-4-3-15(8-19(21)23)26-22-25-6-5-20(27-22)14-7-18(11-24-10-14)32(2,30)31/h3-8,10-11,16-17H,9,12-13H2,1-2H3,(H,25,26,27)
InChIKeyOSKCBPNWBFZFPT-UHFFFAOYSA-N
XLogP2.72
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-[4-[5-[2-[3-fluoro-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 143849980
7-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 68985177
4-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-N,N-dimethyl-1,3-thiazol-2-amine
CID 68986744
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
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
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
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
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
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
N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(5-morpholin-4-ylpiperazin-2-yl)pyrimidin-2-amine
CID 141246970

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-amine?
The IUPAC name of 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) is N-[3-fluoro-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-fluoro-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-amine?
The canonical SMILES for N-[3-fluoro-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-amine is CN1CC2CC1CN2c1ccc(Nc2nccc(-c3cncc(S(C)(=O)=O)c3)n2)cc1F.
What is the InChIKey of N-[3-fluoro-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-amine?
The InChIKey is OSKCBPNWBFZFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2S/c1-28-12-17-9-16(28)13-29(17)21-4-3-15(8-19(21)23)26-22-25-6-5-20(27-22)14-7-18(11-24-10-14)32(2,30)31/h3-8,10-11,16-17H,9,12-13H2,1-2H3,(H,25,26,27).
What are the key properties of N-[3-fluoro-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-amine?
N-[3-fluoro-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-amine has a molecular weight of 454.53 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-amine is sourced from PubChem (CID 68989466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).