4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide

C26H19F3N6O — CID 146621836

IUPAC4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2ccncc2)c2[nH]ccc2n1
InChIInChI=1S/C26H19F3N6O/c1-15-5-6-17(24(36)32-19-4-2-3-18(14-19)26(27,28)29)13-21(15)34-25-33-20-9-12-31-23(20)22(35-25)16-7-10-30-11-8-16/h2-14,31H,1H3,(H,32,36)(H,33,34,35)
InChIKeyDZJSCRWHXLPBSI-UHFFFAOYSA-N
MW488.47 g/mol
LogP6.34
Rot. Bonds5

About 4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146621836) has the molecular formula C26H19F3N6O and a molecular weight of 488.47 g/mol. Its IUPAC name is 4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID146621836
Molecular FormulaC26H19F3N6O
Molecular Weight488.47 g/mol
Exact Mass488.16
IUPAC Name4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2ccncc2)c2[nH]ccc2n1
InChIInChI=1S/C26H19F3N6O/c1-15-5-6-17(24(36)32-19-4-2-3-18(14-19)26(27,28)29)13-21(15)34-25-33-20-9-12-31-23(20)22(35-25)16-7-10-30-11-8-16/h2-14,31H,1H3,(H,32,36)(H,33,34,35)
InChIKeyDZJSCRWHXLPBSI-UHFFFAOYSA-N
XLogP6.34
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.47
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 146621836) is 4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2ccncc2)c2[nH]ccc2n1.
What is the InChIKey of 4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is DZJSCRWHXLPBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6O/c1-15-5-6-17(24(36)32-19-4-2-3-18(14-19)26(27,28)29)13-21(15)34-25-33-20-9-12-31-23(20)22(35-25)16-7-10-30-11-8-16/h2-14,31H,1H3,(H,32,36)(H,33,34,35).
What are the key properties of 4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 488.47 g/mol, XLogP of 6.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146621836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).