N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine

C28H25FN6O2 — CID 58824512

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine
SMILESCN(C)Cc1ccn2c(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C28H25FN6O2/c1-34(2)17-18-10-12-35-25(15-18)33-26(19-3-5-20(29)6-4-19)27(35)22-9-11-30-28(32-22)31-21-7-8-23-24(16-21)37-14-13-36-23/h3-12,15-16H,13-14,17H2,1-2H3,(H,30,31,32)
InChIKeyXRSWPFWLTXLCEP-UHFFFAOYSA-N
MW496.55 g/mol
LogP5.17
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine (PubChem CID 58824512) has the molecular formula C28H25FN6O2 and a molecular weight of 496.55 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine
PubChem CID58824512
Molecular FormulaC28H25FN6O2
Molecular Weight496.55 g/mol
Exact Mass496.20
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine
SMILESCN(C)Cc1ccn2c(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C28H25FN6O2/c1-34(2)17-18-10-12-35-25(15-18)33-26(19-3-5-20(29)6-4-19)27(35)22-9-11-30-28(32-22)31-21-7-8-23-24(16-21)37-14-13-36-23/h3-12,15-16H,13-14,17H2,1-2H3,(H,30,31,32)
InChIKeyXRSWPFWLTXLCEP-UHFFFAOYSA-N
XLogP5.17
TPSA76.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine (CID 58824512) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine is CN(C)Cc1ccn2c(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine?
The InChIKey is XRSWPFWLTXLCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O2/c1-34(2)17-18-10-12-35-25(15-18)33-26(19-3-5-20(29)6-4-19)27(35)22-9-11-30-28(32-22)31-21-7-8-23-24(16-21)37-14-13-36-23/h3-12,15-16H,13-14,17H2,1-2H3,(H,30,31,32).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine has a molecular weight of 496.55 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 58824512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).