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

C26H19F3N6O2 — CID 146621422

IUPAC4-methoxy-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)c2[nH]ccc2n1
InChIInChI=1S/C26H19F3N6O2/c1-37-21-8-7-15(24(36)32-18-6-2-5-17(13-18)26(27,28)29)12-20(21)34-25-33-19-9-11-31-23(19)22(35-25)16-4-3-10-30-14-16/h2-14,31H,1H3,(H,32,36)(H,33,34,35)
InChIKeyWBGATGVPZVAVOT-UHFFFAOYSA-N
MW504.47 g/mol
LogP6.04
Rot. Bonds6

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

4-methoxy-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146621422) has the molecular formula C26H19F3N6O2 and a molecular weight of 504.47 g/mol. Its IUPAC name is 4-methoxy-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methoxy-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID146621422
Molecular FormulaC26H19F3N6O2
Molecular Weight504.47 g/mol
Exact Mass504.15
IUPAC Name4-methoxy-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)c2[nH]ccc2n1
InChIInChI=1S/C26H19F3N6O2/c1-37-21-8-7-15(24(36)32-18-6-2-5-17(13-18)26(27,28)29)12-20(21)34-25-33-19-9-11-31-23(19)22(35-25)16-4-3-10-30-14-16/h2-14,31H,1H3,(H,32,36)(H,33,34,35)
InChIKeyWBGATGVPZVAVOT-UHFFFAOYSA-N
XLogP6.04
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.47
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methoxy-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 146621422) is 4-methoxy-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methoxy-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methoxy-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide is COc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)c2[nH]ccc2n1.
What is the InChIKey of 4-methoxy-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is WBGATGVPZVAVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6O2/c1-37-21-8-7-15(24(36)32-18-6-2-5-17(13-18)26(27,28)29)12-20(21)34-25-33-19-9-11-31-23(19)22(35-25)16-4-3-10-30-14-16/h2-14,31H,1H3,(H,32,36)(H,33,34,35).
What are the key properties of 4-methoxy-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
4-methoxy-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 504.47 g/mol, XLogP of 6.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146621422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).