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

C44H45N9O4 — CID 67385740

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]-N-methyl-N-(pyridin-3-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]-N-methyl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 67385740) has the molecular formula C44H45N9O4 and a molecular weight of 763.90 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]-N-methyl-N-(pyridin-3-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]-N-methyl-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 67385740
• Molecular Formula: C44H45N9O4
• Molecular Weight: 763.90 g/mol
• Exact Mass: 763.36
• 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]-N-methyl-N-(pyridin-3-ylmethyl)benzamide
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccc(C(=O)N(C)Cc4cccnc4)cc3)cn2)cc1
• InChI: InChI=1S/C44H45N9O4/c1-50(28-33-5-4-19-45-25-33)42(54)34-10-12-36(13-11-34)53-20-18-39-40(48-44(49-41(39)53)51-21-23-57-24-22-51)35-26-46-43(47-27-35)52(29-31-6-14-37(55-2)15-7-31)30-32-8-16-38(56-3)17-9-32/h4-17,19,25-27H,18,20-24,28-30H2,1-3H3
• InChIKey: SPRIVSMKZHDXDQ-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 122.17 Ų
• 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	6.36
H-Bond Donors ≤ 5	0
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]-N-methyl-N-(pyridin-3-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]-N-methyl-N-(pyridin-3-ylmethyl)benzamide (CID 67385740) 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]-N-methyl-N-(pyridin-3-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]-N-methyl-N-(pyridin-3-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]-N-methyl-N-(pyridin-3-ylmethyl)benzamide is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccc(C(=O)N(C)Cc4cccnc4)cc3)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]-N-methyl-N-(pyridin-3-ylmethyl)benzamide?

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

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]-N-methyl-N-(pyridin-3-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]-N-methyl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 763.90 g/mol, XLogP of 6.36, 13 rotatable bonds, 0 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]-N-methyl-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 67385740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).