3-[[4-[(3-hydroxy-2H-isoindol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide

C22H19F3N6O2 — CID 91050349

IUPAC3-[[4-[(3-hydroxy-2H-isoindol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1Nc1ncc(C(F)(F)F)c(NCc2cccc3c[nH]c(O)c23)n1
InChIInChI=1S/C22H19F3N6O2/c1-11-5-6-12(18(26)32)7-16(11)30-21-29-10-15(22(23,24)25)19(31-21)27-8-13-3-2-4-14-9-28-20(33)17(13)14/h2-7,9-10,28,33H,8H2,1H3,(H2,26,32)(H2,27,29,30,31)
InChIKeyCWQHYYQKKHHKQJ-UHFFFAOYSA-N
MW456.43 g/mol
LogP4.45
Rot. Bonds6

About 3-[[4-[(3-hydroxy-2H-isoindol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide

3-[[4-[(3-hydroxy-2H-isoindol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide (PubChem CID 91050349) has the molecular formula C22H19F3N6O2 and a molecular weight of 456.43 g/mol. Its IUPAC name is 3-[[4-[(3-hydroxy-2H-isoindol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[(3-hydroxy-2H-isoindol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide
PubChem CID91050349
Molecular FormulaC22H19F3N6O2
Molecular Weight456.43 g/mol
Exact Mass456.15
IUPAC Name3-[[4-[(3-hydroxy-2H-isoindol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1Nc1ncc(C(F)(F)F)c(NCc2cccc3c[nH]c(O)c23)n1
InChIInChI=1S/C22H19F3N6O2/c1-11-5-6-12(18(26)32)7-16(11)30-21-29-10-15(22(23,24)25)19(31-21)27-8-13-3-2-4-14-9-28-20(33)17(13)14/h2-7,9-10,28,33H,8H2,1H3,(H2,26,32)(H2,27,29,30,31)
InChIKeyCWQHYYQKKHHKQJ-UHFFFAOYSA-N
XLogP4.45
TPSA128.95 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 54.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-hydroxy-2H-isoindol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide?
The IUPAC name of 3-[[4-[(3-hydroxy-2H-isoindol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide (CID 91050349) is 3-[[4-[(3-hydroxy-2H-isoindol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide.
What is the SMILES notation for 3-[[4-[(3-hydroxy-2H-isoindol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide?
The canonical SMILES for 3-[[4-[(3-hydroxy-2H-isoindol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide is Cc1ccc(C(N)=O)cc1Nc1ncc(C(F)(F)F)c(NCc2cccc3c[nH]c(O)c23)n1.
What is the InChIKey of 3-[[4-[(3-hydroxy-2H-isoindol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide?
The InChIKey is CWQHYYQKKHHKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O2/c1-11-5-6-12(18(26)32)7-16(11)30-21-29-10-15(22(23,24)25)19(31-21)27-8-13-3-2-4-14-9-28-20(33)17(13)14/h2-7,9-10,28,33H,8H2,1H3,(H2,26,32)(H2,27,29,30,31).
What are the key properties of 3-[[4-[(3-hydroxy-2H-isoindol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide?
3-[[4-[(3-hydroxy-2H-isoindol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide has a molecular weight of 456.43 g/mol, XLogP of 4.45, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3-hydroxy-2H-isoindol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylbenzamide is sourced from PubChem (CID 91050349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).