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

C26H19F3N6O2 — CID 146621483

IUPAC4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)c2[nH]ccc2n1
InChIInChI=1S/C26H19F3N6O2/c1-15-7-8-16(24(36)32-18-5-2-6-19(13-18)37-26(27,28)29)12-21(15)34-25-33-20-9-11-31-23(20)22(35-25)17-4-3-10-30-14-17/h2-14,31H,1H3,(H,32,36)(H,33,34,35)
InChIKeyNQEOHLRTMSBNMZ-UHFFFAOYSA-N
MW504.47 g/mol
LogP6.22
Rot. Bonds6

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

4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide (PubChem CID 146621483) has the molecular formula C26H19F3N6O2 and a molecular weight of 504.47 g/mol. Its IUPAC name is 4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide
PubChem CID146621483
Molecular FormulaC26H19F3N6O2
Molecular Weight504.47 g/mol
Exact Mass504.15
IUPAC Name4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)c2[nH]ccc2n1
InChIInChI=1S/C26H19F3N6O2/c1-15-7-8-16(24(36)32-18-5-2-6-19(13-18)37-26(27,28)29)12-21(15)34-25-33-20-9-11-31-23(20)22(35-25)17-4-3-10-30-14-17/h2-14,31H,1H3,(H,32,36)(H,33,34,35)
InChIKeyNQEOHLRTMSBNMZ-UHFFFAOYSA-N
XLogP6.22
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 ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide (CID 146621483) is 4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)c2[nH]ccc2n1.
What is the InChIKey of 4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is NQEOHLRTMSBNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6O2/c1-15-7-8-16(24(36)32-18-5-2-6-19(13-18)37-26(27,28)29)12-21(15)34-25-33-20-9-11-31-23(20)22(35-25)17-4-3-10-30-14-17/h2-14,31H,1H3,(H,32,36)(H,33,34,35).
What are the key properties of 4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide?
4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 504.47 g/mol, XLogP of 6.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 146621483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).