3-chloro-4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-2-fluoro-N,N-dimethylbenzamide

C25H19ClF2N6O2 — CID 155788187

IUPAC3-chloro-4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-2-fluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)c(Cl)c1F
InChIInChI=1S/C25H19ClF2N6O2/c1-33(2)24(35)16-4-3-15(21(26)22(16)28)18-11-31-25(34-12-13(9-29)32-23(18)34)30-10-17-14-7-8-36-20(14)6-5-19(17)27/h3-6,11-12H,7-8,10H2,1-2H3,(H,30,31)
InChIKeyPPHWYWUAXCJQJC-UHFFFAOYSA-N
MW508.92 g/mol
LogP4.45
Rot. Bonds5

About 3-chloro-4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-2-fluoro-N,N-dimethylbenzamide

3-chloro-4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-2-fluoro-N,N-dimethylbenzamide (PubChem CID 155788187) has the molecular formula C25H19ClF2N6O2 and a molecular weight of 508.92 g/mol. Its IUPAC name is 3-chloro-4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-2-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-chloro-4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-2-fluoro-N,N-dimethylbenzamide
PubChem CID155788187
Molecular FormulaC25H19ClF2N6O2
Molecular Weight508.92 g/mol
Exact Mass508.12
IUPAC Name3-chloro-4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-2-fluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)c(Cl)c1F
InChIInChI=1S/C25H19ClF2N6O2/c1-33(2)24(35)16-4-3-15(21(26)22(16)28)18-11-31-25(34-12-13(9-29)32-23(18)34)30-10-17-14-7-8-36-20(14)6-5-19(17)27/h3-6,11-12H,7-8,10H2,1-2H3,(H,30,31)
InChIKeyPPHWYWUAXCJQJC-UHFFFAOYSA-N
XLogP4.45
TPSA95.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.92
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-2-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 3-chloro-4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-2-fluoro-N,N-dimethylbenzamide (CID 155788187) is 3-chloro-4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-2-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 3-chloro-4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-2-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 3-chloro-4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-2-fluoro-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)c(Cl)c1F.
What is the InChIKey of 3-chloro-4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-2-fluoro-N,N-dimethylbenzamide?
The InChIKey is PPHWYWUAXCJQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF2N6O2/c1-33(2)24(35)16-4-3-15(21(26)22(16)28)18-11-31-25(34-12-13(9-29)32-23(18)34)30-10-17-14-7-8-36-20(14)6-5-19(17)27/h3-6,11-12H,7-8,10H2,1-2H3,(H,30,31).
What are the key properties of 3-chloro-4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-2-fluoro-N,N-dimethylbenzamide?
3-chloro-4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-2-fluoro-N,N-dimethylbenzamide has a molecular weight of 508.92 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-2-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 155788187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).