4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluoro-N-(pyridin-4-ylmethyl)benzamide

C43H42FN9O4 — CID 67386312

About 4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluoro-N-(pyridin-4-ylmethyl)benzamide

4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluoro-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 67386312) has the molecular formula C43H42FN9O4 and a molecular weight of 767.87 g/mol. Its IUPAC name is 4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluoro-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluoro-N-(pyridin-4-ylmethyl)benzamide
• PubChem CID: 67386312
• Molecular Formula: C43H42FN9O4
• Molecular Weight: 767.87 g/mol
• Exact Mass: 767.33
• IUPAC Name: 4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluoro-N-(pyridin-4-ylmethyl)benzamide
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccc(C(=O)NCc4ccncc4)cc3F)cn2)cc1
• InChI: InChI=1S/C43H42FN9O4/c1-55-34-8-3-30(4-9-34)27-52(28-31-5-10-35(56-2)11-6-31)42-47-25-33(26-48-42)39-36-15-18-53(40(36)50-43(49-39)51-19-21-57-22-20-51)38-12-7-32(23-37(38)44)41(54)46-24-29-13-16-45-17-14-29/h3-14,16-17,23,25-26H,15,18-22,24,27-28H2,1-2H3,(H,46,54)
• InChIKey: PXLVGYCTXUAJMM-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 130.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.87
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluoro-N-(pyridin-4-ylmethyl)benzamide?

The IUPAC name of 4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluoro-N-(pyridin-4-ylmethyl)benzamide (CID 67386312) is 4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluoro-N-(pyridin-4-ylmethyl)benzamide.

What is the SMILES notation for 4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluoro-N-(pyridin-4-ylmethyl)benzamide?

The canonical SMILES for 4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluoro-N-(pyridin-4-ylmethyl)benzamide is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccc(C(=O)NCc4ccncc4)cc3F)cn2)cc1.

What is the InChIKey of 4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluoro-N-(pyridin-4-ylmethyl)benzamide?

The InChIKey is PXLVGYCTXUAJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42FN9O4/c1-55-34-8-3-30(4-9-34)27-52(28-31-5-10-35(56-2)11-6-31)42-47-25-33(26-48-42)39-36-15-18-53(40(36)50-43(49-39)51-19-21-57-22-20-51)38-12-7-32(23-37(38)44)41(54)46-24-29-13-16-45-17-14-29/h3-14,16-17,23,25-26H,15,18-22,24,27-28H2,1-2H3,(H,46,54).

What are the key properties of 4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluoro-N-(pyridin-4-ylmethyl)benzamide?

4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluoro-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 767.87 g/mol, XLogP of 6.15, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluoro-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 67386312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).