[4-[[4-(cyclobutylmethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

C22H26F3N5O — CID 58464695

IUPAC[4-[[4-(cyclobutylmethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(CC4CCC4)n3)cc2)CC1
InChIInChI=1S/C22H26F3N5O/c1-29-9-11-30(12-10-29)20(31)16-5-7-17(8-6-16)27-21-26-14-18(22(23,24)25)19(28-21)13-15-3-2-4-15/h5-8,14-15H,2-4,9-13H2,1H3,(H,26,27,28)
InChIKeyQRYMOLNQQGAIOM-UHFFFAOYSA-N
MW433.48 g/mol
LogP3.97
Rot. Bonds5

About [4-[[4-(cyclobutylmethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[[4-(cyclobutylmethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 58464695) has the molecular formula C22H26F3N5O and a molecular weight of 433.48 g/mol. Its IUPAC name is [4-[[4-(cyclobutylmethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[4-(cyclobutylmethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID58464695
Molecular FormulaC22H26F3N5O
Molecular Weight433.48 g/mol
Exact Mass433.21
IUPAC Name[4-[[4-(cyclobutylmethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(CC4CCC4)n3)cc2)CC1
InChIInChI=1S/C22H26F3N5O/c1-29-9-11-30(12-10-29)20(31)16-5-7-17(8-6-16)27-21-26-14-18(22(23,24)25)19(28-21)13-15-3-2-4-15/h5-8,14-15H,2-4,9-13H2,1H3,(H,26,27,28)
InChIKeyQRYMOLNQQGAIOM-UHFFFAOYSA-N
XLogP3.97
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[[4-(cyclobutylmethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

[4-[[4-(cyclopentylmethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 58464688
[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 143387728
N-[(1S,2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide
CID 58809834
[2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]carbamic acid
CID 69494444
N-[2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide
CID 68850562
methane;2-methyl-N-[(1S,2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]propanamide
CID 159245738
N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-[(1-methylpiperidin-4-yl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 158788863
trans-(1S,2S)-2-[[5-cyano-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
CID 58464693
N-methyl-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[[(1S,2S)-2-(3,3,3-trifluoropropylcarbamoyl)cyclopentyl]methyl]pyrimidin-2-yl]amino]benzamide
CID 158215428
4-[[4-[[(1S,2S)-2-[(2-amino-2-oxoethyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 159941767
cis-(1S,2R)-2-[[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide;methane
CID 160995981
4-[[4-[[(1S,2S)-2-[2-(dimethylamino)ethylcarbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 157080121

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(cyclobutylmethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[4-(cyclobutylmethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 58464695) is [4-[[4-(cyclobutylmethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[4-(cyclobutylmethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[4-(cyclobutylmethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(CC4CCC4)n3)cc2)CC1.
What is the InChIKey of [4-[[4-(cyclobutylmethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is QRYMOLNQQGAIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O/c1-29-9-11-30(12-10-29)20(31)16-5-7-17(8-6-16)27-21-26-14-18(22(23,24)25)19(28-21)13-15-3-2-4-15/h5-8,14-15H,2-4,9-13H2,1H3,(H,26,27,28).
What are the key properties of [4-[[4-(cyclobutylmethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[[4-(cyclobutylmethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 433.48 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(cyclobutylmethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 58464695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).