8-[3-[[4-[[[2-carbamoyl-8-(6-methoxy-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-1-methylpyrazol-5-yl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxamide

C44H37F2N13O5 — CID 171794251

IUPAC8-[3-[[4-[[[2-carbamoyl-8-(6-methoxy-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-1-methylpyrazol-5-yl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxamide
SMILESCOc1cc(C)c(-c2cnc(NCc3c(F)cc(Cc4cc(-c5cnc(NCc6c(F)ccc7occc67)n6cc(C(N)=O)nc56)n(C)n4)c4c3CCO4)n3cc(C(N)=O)nc23)cn1
InChIInChI=1S/C44H37F2N13O5/c1-21-10-37(62-3)49-14-26(21)29-17-52-43(58-19-33(39(47)60)54-41(29)58)51-16-28-25-7-9-64-38(25)22(12-32(28)46)11-23-13-35(57(2)56-23)30-18-53-44(59-20-34(40(48)61)55-42(30)59)50-15-27-24-6-8-63-36(24)5-4-31(27)45/h4-6,8,10,12-14,17-20H,7,9,11,15-16H2,1-3H3,(H2,47,60)(H2,48,61)(H,50,53)(H,51,52)
InChIKeyDJHRIMXECKVONP-UHFFFAOYSA-N
MW865.86 g/mol
LogP5.52
Rot. Bonds13

About 8-[3-[[4-[[[2-carbamoyl-8-(6-methoxy-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-1-methylpyrazol-5-yl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxamide

8-[3-[[4-[[[2-carbamoyl-8-(6-methoxy-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-1-methylpyrazol-5-yl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxamide (PubChem CID 171794251) has the molecular formula C44H37F2N13O5 and a molecular weight of 865.86 g/mol. Its IUPAC name is 8-[3-[[4-[[[2-carbamoyl-8-(6-methoxy-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-1-methylpyrazol-5-yl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name8-[3-[[4-[[[2-carbamoyl-8-(6-methoxy-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-1-methylpyrazol-5-yl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxamide
PubChem CID171794251
Molecular FormulaC44H37F2N13O5
Molecular Weight865.86 g/mol
Exact Mass865.30
IUPAC Name8-[3-[[4-[[[2-carbamoyl-8-(6-methoxy-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-1-methylpyrazol-5-yl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxamide
SMILESCOc1cc(C)c(-c2cnc(NCc3c(F)cc(Cc4cc(-c5cnc(NCc6c(F)ccc7occc67)n6cc(C(N)=O)nc56)n(C)n4)c4c3CCO4)n3cc(C(N)=O)nc23)cn1
InChIInChI=1S/C44H37F2N13O5/c1-21-10-37(62-3)49-14-26(21)29-17-52-43(58-19-33(39(47)60)54-41(29)58)51-16-28-25-7-9-64-38(25)22(12-32(28)46)11-23-13-35(57(2)56-23)30-18-53-44(59-20-34(40(48)61)55-42(30)59)50-15-27-24-6-8-63-36(24)5-4-31(27)45/h4-6,8,10,12-14,17-20H,7,9,11,15-16H2,1-3H3,(H2,47,60)(H2,48,61)(H,50,53)(H,51,52)
InChIKeyDJHRIMXECKVONP-UHFFFAOYSA-N
XLogP5.52
TPSA232.93 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.86
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 8-[3-[[4-[[[2-carbamoyl-8-(6-methoxy-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-1-methylpyrazol-5-yl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxamide with MolForge

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Related Compounds

3-(4-(3-(2-(2-(2-(4-((R)-3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl)ethoxy)ethoxy)ethoxy)propyl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione
CID 156259935
4-[7-[1-[2-(Dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-[[3-(trifluoromethyl)phenyl]methoxy]benzamide
CID 137644537
4-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide
CID 137648637
4-[7-[1-[2-(Dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-[[2-(trifluoromethyl)phenyl]methoxy]benzamide
CID 137659379
3-[6-[3-[2-[2-[2-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162676852
2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 164618502
N-((5-Fluorobenzofuran-4-yl)methyl)-8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 121412598
US9580437, Example 131
CID 121432974
US9580437, Example 140
CID 121432986
US9580437, Example 199
CID 121432992
US9580437, Example 130
CID 121433071
US9580437, Example 129
CID 121433072

Frequently Asked Questions

What is the IUPAC name of 8-[3-[[4-[[[2-carbamoyl-8-(6-methoxy-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-1-methylpyrazol-5-yl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxamide?
The IUPAC name of 8-[3-[[4-[[[2-carbamoyl-8-(6-methoxy-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-1-methylpyrazol-5-yl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxamide (CID 171794251) is 8-[3-[[4-[[[2-carbamoyl-8-(6-methoxy-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-1-methylpyrazol-5-yl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxamide.
What is the SMILES notation for 8-[3-[[4-[[[2-carbamoyl-8-(6-methoxy-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-1-methylpyrazol-5-yl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxamide?
The canonical SMILES for 8-[3-[[4-[[[2-carbamoyl-8-(6-methoxy-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-1-methylpyrazol-5-yl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxamide is COc1cc(C)c(-c2cnc(NCc3c(F)cc(Cc4cc(-c5cnc(NCc6c(F)ccc7occc67)n6cc(C(N)=O)nc56)n(C)n4)c4c3CCO4)n3cc(C(N)=O)nc23)cn1.
What is the InChIKey of 8-[3-[[4-[[[2-carbamoyl-8-(6-methoxy-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-1-methylpyrazol-5-yl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxamide?
The InChIKey is DJHRIMXECKVONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37F2N13O5/c1-21-10-37(62-3)49-14-26(21)29-17-52-43(58-19-33(39(47)60)54-41(29)58)51-16-28-25-7-9-64-38(25)22(12-32(28)46)11-23-13-35(57(2)56-23)30-18-53-44(59-20-34(40(48)61)55-42(30)59)50-15-27-24-6-8-63-36(24)5-4-31(27)45/h4-6,8,10,12-14,17-20H,7,9,11,15-16H2,1-3H3,(H2,47,60)(H2,48,61)(H,50,53)(H,51,52).
What are the key properties of 8-[3-[[4-[[[2-carbamoyl-8-(6-methoxy-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-1-methylpyrazol-5-yl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxamide?
8-[3-[[4-[[[2-carbamoyl-8-(6-methoxy-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-1-methylpyrazol-5-yl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxamide has a molecular weight of 865.86 g/mol, XLogP of 5.52, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[[4-[[[2-carbamoyl-8-(6-methoxy-4-methyl-3-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]methyl]-1-methylpyrazol-5-yl]-5-[(5-fluoro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carboxamide is sourced from PubChem (CID 171794251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).