dimethylamino-[2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanol

C26H32F3N7O — CID 123570392

IUPACdimethylamino-[2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanol
SMILESCN1CCN(Cc2ccc(Nc3ncc(C(F)(F)F)c(Nc4ccccc4C(O)N(C)C)n3)cc2)CC1
InChIInChI=1S/C26H32F3N7O/c1-34(2)24(37)20-6-4-5-7-22(20)32-23-21(26(27,28)29)16-30-25(33-23)31-19-10-8-18(9-11-19)17-36-14-12-35(3)13-15-36/h4-11,16,24,37H,12-15,17H2,1-3H3,(H2,30,31,32,33)
InChIKeyCHENWQITPGXJCU-UHFFFAOYSA-N
MW515.58 g/mol
LogP4.28
Rot. Bonds8

About dimethylamino-[2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanol

dimethylamino-[2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanol (PubChem CID 123570392) has the molecular formula C26H32F3N7O and a molecular weight of 515.58 g/mol. Its IUPAC name is dimethylamino-[2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanol.

Molecular Properties

Compound Namedimethylamino-[2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanol
PubChem CID123570392
Molecular FormulaC26H32F3N7O
Molecular Weight515.58 g/mol
Exact Mass515.26
IUPAC Namedimethylamino-[2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanol
SMILESCN1CCN(Cc2ccc(Nc3ncc(C(F)(F)F)c(Nc4ccccc4C(O)N(C)C)n3)cc2)CC1
InChIInChI=1S/C26H32F3N7O/c1-34(2)24(37)20-6-4-5-7-22(20)32-23-21(26(27,28)29)16-30-25(33-23)31-19-10-8-18(9-11-19)17-36-14-12-35(3)13-15-36/h4-11,16,24,37H,12-15,17H2,1-3H3,(H2,30,31,32,33)
InChIKeyCHENWQITPGXJCU-UHFFFAOYSA-N
XLogP4.28
TPSA79.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-N-[2-(dimethylaminosulfanyl)phenyl]-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine
CID 155582828
N-methyl-N-[2-[[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 169002215
2-[[4-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 146035879
4-N-methyl-4-N-(1-methylpiperidin-4-yl)-2-N-phenyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 67210207
trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 25004753
2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfinic acid
CID 153351215
4-N-cyclopentyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4,5-triamine
CID 70648003
[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 143387728
2-[[2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66830346
2-[[2-[4-[bis(2-methoxyethoxy)phosphorylmethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 58292955
[hydroxy-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid
CID 67480041
N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 175754151

Frequently Asked Questions

What is the IUPAC name of dimethylamino-[2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanol?
The IUPAC name of dimethylamino-[2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanol (CID 123570392) is dimethylamino-[2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanol.
What is the SMILES notation for dimethylamino-[2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanol?
The canonical SMILES for dimethylamino-[2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanol is CN1CCN(Cc2ccc(Nc3ncc(C(F)(F)F)c(Nc4ccccc4C(O)N(C)C)n3)cc2)CC1.
What is the InChIKey of dimethylamino-[2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanol?
The InChIKey is CHENWQITPGXJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N7O/c1-34(2)24(37)20-6-4-5-7-22(20)32-23-21(26(27,28)29)16-30-25(33-23)31-19-10-8-18(9-11-19)17-36-14-12-35(3)13-15-36/h4-11,16,24,37H,12-15,17H2,1-3H3,(H2,30,31,32,33).
What are the key properties of dimethylamino-[2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanol?
dimethylamino-[2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanol has a molecular weight of 515.58 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylamino-[2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanol is sourced from PubChem (CID 123570392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).