bis(N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide);(Z)-but-2-enedioic acid;hydroiodide

C72H79IN18O12 — CID 165022971

IUPACbis(N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide);(Z)-but-2-enedioic acid;hydroiodide
SMILESCC(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccccn5)c4=O)cc3)c3c(N)ncnn23)CC1.CC(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccccn5)c4=O)cc3)c3c(N)ncnn23)CC1.I.O=C(O)/C=C\C(=O)O
InChIInChI=1S/2C34H37N9O4.C4H4O4.HI/c2*1-20(2)32(45)40-15-12-23(13-16-40)27-17-25(29-30(35)37-19-38-43(27)29)22-8-10-24(11-9-22)39-31(44)26-18-41(21(3)4)34(47)42(33(26)46)28-7-5-6-14-36-28;5-3(6)1-2-4(7)8;/h2*5-11,14,17-21,23H,12-13,15-16H2,1-4H3,(H,39,44)(H2,35,37,38);1-2H,(H,5,6)(H,7,8);1H/b;;2-1-;
InChIKeyILYBMVXIBZWKDB-KWZUVTIDSA-N
MW1515.44 g/mol
LogP8.09
Rot. Bonds16

About bis(N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide);(Z)-but-2-enedioic acid;hydroiodide

bis(N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide);(Z)-but-2-enedioic acid;hydroiodide (PubChem CID 165022971) has the molecular formula C72H79IN18O12 and a molecular weight of 1515.44 g/mol. Its IUPAC name is bis(N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide);(Z)-but-2-enedioic acid;hydroiodide.

Molecular Properties

Compound Namebis(N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide);(Z)-but-2-enedioic acid;hydroiodide
PubChem CID165022971
Molecular FormulaC72H79IN18O12
Molecular Weight1515.44 g/mol
Exact Mass1514.52
IUPAC Namebis(N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide);(Z)-but-2-enedioic acid;hydroiodide
SMILESCC(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccccn5)c4=O)cc3)c3c(N)ncnn23)CC1.CC(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccccn5)c4=O)cc3)c3c(N)ncnn23)CC1.I.O=C(O)/C=C\C(=O)O
InChIInChI=1S/2C34H37N9O4.C4H4O4.HI/c2*1-20(2)32(45)40-15-12-23(13-16-40)27-17-25(29-30(35)37-19-38-43(27)29)22-8-10-24(11-9-22)39-31(44)26-18-41(21(3)4)34(47)42(33(26)46)28-7-5-6-14-36-28;5-3(6)1-2-4(7)8;/h2*5-11,14,17-21,23H,12-13,15-16H2,1-4H3,(H,39,44)(H2,35,37,38);1-2H,(H,5,6)(H,7,8);1H/b;;2-1-;
InChIKeyILYBMVXIBZWKDB-KWZUVTIDSA-N
XLogP8.09
TPSA399.62 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001515.44
LogP ≤ 58.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis(N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide);(Z)-but-2-enedioic acid;hydroiodide with MolForge

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Related Compounds

US9981975, Example 46
CID 130447638
US9981975, Example 127
CID 130447642
US9981975, Example 47
CID 130447653
US9981975, Example 56
CID 130447663
US9981975, Example 102
CID 130447698
US9981975, Example 45
CID 130447705
US9981975, Example 101
CID 130447711
US9981975, Example 121
CID 130447902
US9981975, Example 113
CID 130466330
US9981975, Example 115
CID 130466332
US9981975, Example 65
CID 146047855
US9981975, Example 66
CID 146047856

Frequently Asked Questions

What is the IUPAC name of bis(N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide);(Z)-but-2-enedioic acid;hydroiodide?
The IUPAC name of bis(N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide);(Z)-but-2-enedioic acid;hydroiodide (CID 165022971) is bis(N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide);(Z)-but-2-enedioic acid;hydroiodide.
What is the SMILES notation for bis(N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide);(Z)-but-2-enedioic acid;hydroiodide?
The canonical SMILES for bis(N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide);(Z)-but-2-enedioic acid;hydroiodide is CC(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccccn5)c4=O)cc3)c3c(N)ncnn23)CC1.CC(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccccn5)c4=O)cc3)c3c(N)ncnn23)CC1.I.O=C(O)/C=C\C(=O)O.
What is the InChIKey of bis(N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide);(Z)-but-2-enedioic acid;hydroiodide?
The InChIKey is ILYBMVXIBZWKDB-KWZUVTIDSA-N. The full InChI is InChI=1S/2C34H37N9O4.C4H4O4.HI/c2*1-20(2)32(45)40-15-12-23(13-16-40)27-17-25(29-30(35)37-19-38-43(27)29)22-8-10-24(11-9-22)39-31(44)26-18-41(21(3)4)34(47)42(33(26)46)28-7-5-6-14-36-28;5-3(6)1-2-4(7)8;/h2*5-11,14,17-21,23H,12-13,15-16H2,1-4H3,(H,39,44)(H2,35,37,38);1-2H,(H,5,6)(H,7,8);1H/b;;2-1-;.
What are the key properties of bis(N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide);(Z)-but-2-enedioic acid;hydroiodide?
bis(N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide);(Z)-but-2-enedioic acid;hydroiodide has a molecular weight of 1515.44 g/mol, XLogP of 8.09, 16 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-1-propan-2-yl-3-pyridin-2-ylpyrimidine-5-carboxamide);(Z)-but-2-enedioic acid;hydroiodide is sourced from PubChem (CID 165022971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).