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

C44H50N10O5 — CID 140547175

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

4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 140547175) has the molecular formula C44H50N10O5 and a molecular weight of 798.95 g/mol. Its IUPAC name is 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-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-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 140547175
• Molecular Formula: C44H50N10O5
• Molecular Weight: 798.95 g/mol
• Exact Mass: 798.40
• IUPAC Name: 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: CCN1CCN(C(=O)c2ccc(NC(=O)N3CCc4c(-c5cnc(N(Cc6ccc(OC)cc6)Cc6ccc(OC)cc6)nc5)nc(N5CCOCC5)nc43)cc2)CC1
• InChI: InChI=1S/C44H50N10O5/c1-4-50-19-21-51(22-20-50)41(55)33-9-11-35(12-10-33)47-44(56)54-18-17-38-39(48-43(49-40(38)54)52-23-25-59-26-24-52)34-27-45-42(46-28-34)53(29-31-5-13-36(57-2)14-6-31)30-32-7-15-37(58-3)16-8-32/h5-16,27-28H,4,17-26,29-30H2,1-3H3,(H,47,56)
• InChIKey: YJMPIUKAFGMQOE-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 141.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.95
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
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-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-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-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide (CID 140547175) is 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-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-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-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-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide is CCN1CCN(C(=O)c2ccc(NC(=O)N3CCc4c(-c5cnc(N(Cc6ccc(OC)cc6)Cc6ccc(OC)cc6)nc5)nc(N5CCOCC5)nc43)cc2)CC1.

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

The InChIKey is YJMPIUKAFGMQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N10O5/c1-4-50-19-21-51(22-20-50)41(55)33-9-11-35(12-10-33)47-44(56)54-18-17-38-39(48-43(49-40(38)54)52-23-25-59-26-24-52)34-27-45-42(46-28-34)53(29-31-5-13-36(57-2)14-6-31)30-32-7-15-37(58-3)16-8-32/h5-16,27-28H,4,17-26,29-30H2,1-3H3,(H,47,56).

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

4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 798.95 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 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-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 140547175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).