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;2-deuteriopropan-2-ol;methane;hydroiodide

C76H91IN18O13 — CID 160797714

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;2-deuteriopropan-2-ol;methane;hydroiodide
SMILESC.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.[2H]C(C)(C)O
InChIInChI=1S/2C34H37N9O4.C4H4O4.C3H8O.CH4.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;1-3(2)4;;/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);3-4H,1-2H3;1H4;1H/b;;2-1-;;;/i;;;3D;;
InChIKeySDROZVDDGKSTPK-RCLUYMGNSA-N
MW1592.59 g/mol
LogP9.12
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;2-deuteriopropan-2-ol;methane;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;2-deuteriopropan-2-ol;methane;hydroiodide (PubChem CID 160797714) has the molecular formula C76H91IN18O13 and a molecular weight of 1592.59 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;2-deuteriopropan-2-ol;methane;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;2-deuteriopropan-2-ol;methane;hydroiodide
PubChem CID160797714
Molecular FormulaC76H91IN18O13
Molecular Weight1592.59 g/mol
Exact Mass1591.61
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;2-deuteriopropan-2-ol;methane;hydroiodide
SMILESC.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.[2H]C(C)(C)O
InChIInChI=1S/2C34H37N9O4.C4H4O4.C3H8O.CH4.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;1-3(2)4;;/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);3-4H,1-2H3;1H4;1H/b;;2-1-;;;/i;;;3D;;
InChIKeySDROZVDDGKSTPK-RCLUYMGNSA-N
XLogP9.12
TPSA419.85 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001592.59
LogP ≤ 59.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

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;2-deuteriopropan-2-ol;methane;hydroiodide with MolForge

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Related Compounds

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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;2-deuteriopropan-2-ol;methane;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;2-deuteriopropan-2-ol;methane;hydroiodide (CID 160797714) 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;2-deuteriopropan-2-ol;methane;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;2-deuteriopropan-2-ol;methane;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;2-deuteriopropan-2-ol;methane;hydroiodide is C.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.[2H]C(C)(C)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;2-deuteriopropan-2-ol;methane;hydroiodide?
The InChIKey is SDROZVDDGKSTPK-RCLUYMGNSA-N. The full InChI is InChI=1S/2C34H37N9O4.C4H4O4.C3H8O.CH4.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;1-3(2)4;;/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);3-4H,1-2H3;1H4;1H/b;;2-1-;;;/i;;;3D;;.
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;2-deuteriopropan-2-ol;methane;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;2-deuteriopropan-2-ol;methane;hydroiodide has a molecular weight of 1592.59 g/mol, XLogP of 9.12, 16 rotatable bonds, 7 hydrogen bond donors, and 25 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;2-deuteriopropan-2-ol;methane;hydroiodide is sourced from PubChem (CID 160797714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).