4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-methyl-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide

C45H52N10O5 — CID 67386547

About 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-methyl-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide

4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-methyl-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 67386547) has the molecular formula C45H52N10O5 and a molecular weight of 812.98 g/mol. Its IUPAC name is 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-methyl-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-methyl-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 67386547
• Molecular Formula: C45H52N10O5
• Molecular Weight: 812.98 g/mol
• Exact Mass: 812.41
• IUPAC Name: 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-methyl-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4C(=O)N(C)Cc3ccc(C(=O)N4CCN(C)CC4)cc3)cn2)cc1
• InChI: InChI=1S/C45H52N10O5/c1-50-19-21-52(22-20-50)42(56)35-11-5-32(6-12-35)29-51(2)45(57)55-18-17-39-40(48-44(49-41(39)55)53-23-25-60-26-24-53)36-27-46-43(47-28-36)54(30-33-7-13-37(58-3)14-8-33)31-34-9-15-38(59-4)16-10-34/h5-16,27-28H,17-26,29-31H2,1-4H3
• InChIKey: HRDVYIXLRQOJGJ-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 132.83 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.98
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-methyl-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide?

The IUPAC name of 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-methyl-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide (CID 67386547) is 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-methyl-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-methyl-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide?

The canonical SMILES for 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-methyl-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4C(=O)N(C)Cc3ccc(C(=O)N4CCN(C)CC4)cc3)cn2)cc1.

What is the InChIKey of 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-methyl-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide?

The InChIKey is HRDVYIXLRQOJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52N10O5/c1-50-19-21-52(22-20-50)42(56)35-11-5-32(6-12-35)29-51(2)45(57)55-18-17-39-40(48-44(49-41(39)55)53-23-25-60-26-24-53)36-27-46-43(47-28-36)54(30-33-7-13-37(58-3)14-8-33)31-34-9-15-38(59-4)16-10-34/h5-16,27-28H,17-26,29-31H2,1-4H3.

What are the key properties of 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-methyl-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide?

4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-methyl-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 812.98 g/mol, XLogP of 5.00, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-methyl-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67386547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).