CID 89070558

C25H26BF3N6O3 — CID 89070558

IUPAC—
SMILES[B]c1ccc(N)c(Oc2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C25H26BF3N6O3/c1-35-9-7-16(8-10-35)32-22(36)14-3-6-19(21(11-14)37-2)33-24-31-13-17(25(27,28)29)23(34-24)38-20-12-15(26)4-5-18(20)30/h3-6,11-13,16H,7-10,30H2,1-2H3,(H,32,36)(H,31,33,34)
InChIKeyYOXATJFBSBFQEV-UHFFFAOYSA-N
MW526.33 g/mol
LogP3.24
Rot. Bonds7

About CID 89070558

CID 89070558 (PubChem CID 89070558) has the molecular formula C25H26BF3N6O3 and a molecular weight of 526.33 g/mol.

Molecular Properties

Compound NameCID 89070558
PubChem CID89070558
Molecular FormulaC25H26BF3N6O3
Molecular Weight526.33 g/mol
Exact Mass526.21
IUPAC Name—
SMILES[B]c1ccc(N)c(Oc2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C25H26BF3N6O3/c1-35-9-7-16(8-10-35)32-22(36)14-3-6-19(21(11-14)37-2)33-24-31-13-17(25(27,28)29)23(34-24)38-20-12-15(26)4-5-18(20)30/h3-6,11-13,16H,7-10,30H2,1-2H3,(H,32,36)(H,31,33,34)
InChIKeyYOXATJFBSBFQEV-UHFFFAOYSA-N
XLogP3.24
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.33
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[2-(2-amino-2-oxoethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 58525317
4-[[4-[2-(methanesulfonamido)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 46196519
4-[[4-[4-(2-hydroxyprop-2-enyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 90290773
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522530
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(thiadiazol-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 46208509
2-fluoro-5-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide;3-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide
CID 159108819
4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 77494982
3-methoxy-4-[[4-[(2-methoxy-1,3-dihydroisoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide
CID 166798081
4-[[4-[(1R,2R)-2-aminocyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[(1R,2R)-2-(methanesulfonamido)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;methanesulfonyl chloride
CID 159155199
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-1-(methylsulfonylmethylamino)-2,3-dihydro-1H-inden-2-yl]oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 67411530
[2-[2-[2-methoxy-4-[1-[(1-methylpiperidin-4-yl)amino]ethenyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl] formate
CID 143998874
4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 159792137

Frequently Asked Questions

What is the IUPAC name of CID 89070558?
The IUPAC name of CID 89070558 (CID 89070558) is not available.
What is the SMILES notation for CID 89070558?
The canonical SMILES for CID 89070558 is [B]c1ccc(N)c(Oc2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2C(F)(F)F)c1.
What is the InChIKey of CID 89070558?
The InChIKey is YOXATJFBSBFQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BF3N6O3/c1-35-9-7-16(8-10-35)32-22(36)14-3-6-19(21(11-14)37-2)33-24-31-13-17(25(27,28)29)23(34-24)38-20-12-15(26)4-5-18(20)30/h3-6,11-13,16H,7-10,30H2,1-2H3,(H,32,36)(H,31,33,34).
What are the key properties of CID 89070558?
CID 89070558 has a molecular weight of 526.33 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89070558 is sourced from PubChem (CID 89070558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).