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

C44H45N9O4 — CID 67386489

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

3-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-methyl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 67386489) has the molecular formula C44H45N9O4 and a molecular weight of 763.90 g/mol. Its IUPAC name is 3-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-methyl-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-methyl-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 67386489
• Molecular Formula: C44H45N9O4
• Molecular Weight: 763.90 g/mol
• Exact Mass: 763.36
• IUPAC Name: 3-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-methyl-N-(pyridin-3-ylmethyl)benzamide
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3cc(C(=O)NCc4cccnc4)ccc3C)cn2)cc1
• InChI: InChI=1S/C44H45N9O4/c1-30-6-11-34(42(54)46-25-33-5-4-17-45-24-33)23-39(30)53-18-16-38-40(49-44(50-41(38)53)51-19-21-57-22-20-51)35-26-47-43(48-27-35)52(28-31-7-12-36(55-2)13-8-31)29-32-9-14-37(56-3)15-10-32/h4-15,17,23-24,26-27H,16,18-22,25,28-29H2,1-3H3,(H,46,54)
• InChIKey: DGSCKUUVPHVLBG-UHFFFAOYSA-N
• XLogP: 6.32
• 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	763.90
LogP ≤ 5	6.32
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 3-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-methyl-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 3-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-methyl-N-(pyridin-3-ylmethyl)benzamide (CID 67386489) is 3-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-methyl-N-(pyridin-3-ylmethyl)benzamide.

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

The canonical SMILES for 3-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-methyl-N-(pyridin-3-ylmethyl)benzamide is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3cc(C(=O)NCc4cccnc4)ccc3C)cn2)cc1.

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

The InChIKey is DGSCKUUVPHVLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45N9O4/c1-30-6-11-34(42(54)46-25-33-5-4-17-45-24-33)23-39(30)53-18-16-38-40(49-44(50-41(38)53)51-19-21-57-22-20-51)35-26-47-43(48-27-35)52(28-31-7-12-36(55-2)13-8-31)29-32-9-14-37(56-3)15-10-32/h4-15,17,23-24,26-27H,16,18-22,25,28-29H2,1-3H3,(H,46,54).

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

3-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-methyl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 763.90 g/mol, XLogP of 6.32, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-methyl-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 67386489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).