2,4-difluoro-6-[[2-[2-methoxy-4-[(3S)-3-methylmorpholin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide

C25H26F2N7O3+ — CID 123784950

About 2,4-difluoro-6-[[2-[2-methoxy-4-[(3S)-3-methylmorpholin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide

2,4-difluoro-6-[[2-[2-methoxy-4-[(3S)-3-methylmorpholin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide (PubChem CID 123784950) has the molecular formula C25H26F2N7O3+ and a molecular weight of 510.53 g/mol. Its IUPAC name is 2,4-difluoro-6-[[2-[2-methoxy-4-[(3S)-3-methylmorpholin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: 2,4-difluoro-6-[[2-[2-methoxy-4-[(3S)-3-methylmorpholin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide
• PubChem CID: 123784950
• Molecular Formula: C25H26F2N7O3+
• Molecular Weight: 510.53 g/mol
• Exact Mass: 510.21
• IUPAC Name: 2,4-difluoro-6-[[2-[2-methoxy-4-[(3S)-3-methylmorpholin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide
• SMILES: COc1cc(N2CCOC[C@@H]2C)ccc1Nc1nc(Nc2cc(F)cc(F)c2C(N)=O)c2cc[nH]c2[nH+]1
• InChI: InChI=1S/C25H25F2N7O3/c1-13-12-37-8-7-34(13)15-3-4-18(20(11-15)36-2)31-25-32-23-16(5-6-29-23)24(33-25)30-19-10-14(26)9-17(27)21(19)22(28)35/h3-6,9-11,13H,7-8,12H2,1-2H3,(H2,28,35)(H3,29,30,31,32,33)/p+1/t13-/m0/s1
• InChIKey: UUAXSGILTODZMW-ZDUSSCGKSA-O
• XLogP: 3.47
• TPSA: 131.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.53
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-6-[[2-[2-methoxy-4-[(3S)-3-methylmorpholin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide?

The IUPAC name of 2,4-difluoro-6-[[2-[2-methoxy-4-[(3S)-3-methylmorpholin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide (CID 123784950) is 2,4-difluoro-6-[[2-[2-methoxy-4-[(3S)-3-methylmorpholin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide.

What is the SMILES notation for 2,4-difluoro-6-[[2-[2-methoxy-4-[(3S)-3-methylmorpholin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide?

The canonical SMILES for 2,4-difluoro-6-[[2-[2-methoxy-4-[(3S)-3-methylmorpholin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide is COc1cc(N2CCOC[C@@H]2C)ccc1Nc1nc(Nc2cc(F)cc(F)c2C(N)=O)c2cc[nH]c2[nH+]1.

What is the InChIKey of 2,4-difluoro-6-[[2-[2-methoxy-4-[(3S)-3-methylmorpholin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide?

The InChIKey is UUAXSGILTODZMW-ZDUSSCGKSA-O. The full InChI is InChI=1S/C25H25F2N7O3/c1-13-12-37-8-7-34(13)15-3-4-18(20(11-15)36-2)31-25-32-23-16(5-6-29-23)24(33-25)30-19-10-14(26)9-17(27)21(19)22(28)35/h3-6,9-11,13H,7-8,12H2,1-2H3,(H2,28,35)(H3,29,30,31,32,33)/p+1/t13-/m0/s1.

What are the key properties of 2,4-difluoro-6-[[2-[2-methoxy-4-[(3S)-3-methylmorpholin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide?

2,4-difluoro-6-[[2-[2-methoxy-4-[(3S)-3-methylmorpholin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide has a molecular weight of 510.53 g/mol, XLogP of 3.47, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-difluoro-6-[[2-[2-methoxy-4-[(3S)-3-methylmorpholin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide is sourced from PubChem (CID 123784950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).