3-[[4-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoyl]-2-[[6-(4-methylimidazol-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(2-tert-butyl-4-pyridinyl)-4-methylbenzamide

C57H65N19O2 — CID 91564782

About 3-[[4-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoyl]-2-[[6-(4-methylimidazol-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(2-tert-butyl-4-pyridinyl)-4-methylbenzamide

3-[[4-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoyl]-2-[[6-(4-methylimidazol-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(2-tert-butyl-4-pyridinyl)-4-methylbenzamide (PubChem CID 91564782) has the molecular formula C57H65N19O2 and a molecular weight of 1048.28 g/mol. Its IUPAC name is 3-[[4-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoyl]-2-[[6-(4-methylimidazol-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(2-tert-butyl-4-pyridinyl)-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[[4-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoyl]-2-[[6-(4-methylimidazol-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(2-tert-butyl-4-pyridinyl)-4-methylbenzamide
• PubChem CID: 91564782
• Molecular Formula: C57H65N19O2
• Molecular Weight: 1048.28 g/mol
• Exact Mass: 1047.56
• IUPAC Name: 3-[[4-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoyl]-2-[[6-(4-methylimidazol-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(2-tert-butyl-4-pyridinyl)-4-methylbenzamide
• SMILES: Cc1cn(-c2ncc3ncnc(Nc4cc(C(=O)Nc5cc(C(C)(C)C)[nH]n5)ccc4Cc4nc(N5CCC(CCN(C)C)CC5)nc5c(Nc6cc(C(=O)Nc7ccnc(C(C)(C)C)c7)ccc6C)ncnc45)c3n2)cn1
• InChI: InChI=1S/C57H65N19O2/c1-33-11-12-37(52(77)65-39-15-19-58-44(26-39)56(3,4)5)24-40(33)66-51-49-47(61-31-63-51)42(68-55(71-49)75-21-17-35(18-22-75)16-20-74(9)10)23-36-13-14-38(53(78)69-46-27-45(72-73-46)57(6,7)8)25-41(36)67-50-48-43(60-30-62-50)28-59-54(70-48)76-29-34(2)64-32-76/h11-15,19,24-32,35H,16-18,20-23H2,1-10H3,(H,58,65,77)(H,60,62,67)(H,61,63,66)(H2,69,72,73,78)
• InChIKey: ZWJWZDAOLLSJJY-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 251.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.28
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoyl]-2-[[6-(4-methylimidazol-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(2-tert-butyl-4-pyridinyl)-4-methylbenzamide?

The IUPAC name of 3-[[4-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoyl]-2-[[6-(4-methylimidazol-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(2-tert-butyl-4-pyridinyl)-4-methylbenzamide (CID 91564782) is 3-[[4-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoyl]-2-[[6-(4-methylimidazol-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(2-tert-butyl-4-pyridinyl)-4-methylbenzamide.

What is the SMILES notation for 3-[[4-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoyl]-2-[[6-(4-methylimidazol-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(2-tert-butyl-4-pyridinyl)-4-methylbenzamide?

The canonical SMILES for 3-[[4-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoyl]-2-[[6-(4-methylimidazol-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(2-tert-butyl-4-pyridinyl)-4-methylbenzamide is Cc1cn(-c2ncc3ncnc(Nc4cc(C(=O)Nc5cc(C(C)(C)C)[nH]n5)ccc4Cc4nc(N5CCC(CCN(C)C)CC5)nc5c(Nc6cc(C(=O)Nc7ccnc(C(C)(C)C)c7)ccc6C)ncnc45)c3n2)cn1.

What is the InChIKey of 3-[[4-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoyl]-2-[[6-(4-methylimidazol-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(2-tert-butyl-4-pyridinyl)-4-methylbenzamide?

The InChIKey is ZWJWZDAOLLSJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H65N19O2/c1-33-11-12-37(52(77)65-39-15-19-58-44(26-39)56(3,4)5)24-40(33)66-51-49-47(61-31-63-51)42(68-55(71-49)75-21-17-35(18-22-75)16-20-74(9)10)23-36-13-14-38(53(78)69-46-27-45(72-73-46)57(6,7)8)25-41(36)67-50-48-43(60-30-62-50)28-59-54(70-48)76-29-34(2)64-32-76/h11-15,19,24-32,35H,16-18,20-23H2,1-10H3,(H,58,65,77)(H,60,62,67)(H,61,63,66)(H2,69,72,73,78).

What are the key properties of 3-[[4-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoyl]-2-[[6-(4-methylimidazol-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(2-tert-butyl-4-pyridinyl)-4-methylbenzamide?

3-[[4-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoyl]-2-[[6-(4-methylimidazol-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(2-tert-butyl-4-pyridinyl)-4-methylbenzamide has a molecular weight of 1048.28 g/mol, XLogP of 9.42, 15 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoyl]-2-[[6-(4-methylimidazol-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(2-tert-butyl-4-pyridinyl)-4-methylbenzamide is sourced from PubChem (CID 91564782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).